1 |
chuckv |
3483 |
\begin{thebibliography}{100} |
2 |
|
|
|
3 |
|
|
\bibitem{DAW:1993p1640} |
4 |
chuckv |
3496 |
M.~Daw, S.~Foiles and M.~Baskes, The embedded-atom method - a review of theory |
5 |
|
|
and applications. {\em Mater. Sci. Rep.\/}, 9(7-8): 251--310 (Jan 1993). |
6 |
chuckv |
3483 |
|
7 |
|
|
\bibitem{kimura-quantum} |
8 |
|
|
Y.~Kimura and T.~Cagin, The quantum sutton-chen manybody potential for |
9 |
|
|
properties of fcc metals. |
10 |
|
|
|
11 |
|
|
\bibitem{Chen90} |
12 |
|
|
A.~P. Sutton and J.~Chen, Long-range finnis sinclair potentials. {\em Phil. |
13 |
|
|
Mag. Lett.\/}, 61: 139--146 (1990). |
14 |
|
|
|
15 |
chuckv |
3496 |
\bibitem{PhysRevB.59.3527} |
16 |
|
|
Y.~Qi, T.~\c{C}a\v{g}in, Y.~Kimura and W.~A. {Goddard III}, Molecular-dynamics |
17 |
|
|
simulations of glass formation and crystallization in binary liquid |
18 |
|
|
metals:\quad{}{C}u-{A}g and {C}u-{N}i. {\em Phys. Rev. B\/}, 59(5): |
19 |
|
|
3527--3533 (Feb 1999). |
20 |
|
|
|
21 |
chuckv |
3483 |
\bibitem{wolde:9932} |
22 |
|
|
P.~R. ten Wolde, M.~J. Ruiz-Montero and D.~Frenkel, Numerical calculation of |
23 |
|
|
the rate of crystal nucleation in a lennard-jones system at moderate |
24 |
|
|
undercooling. {\em J. Chem. Phys.\/}, 104(24): 9932--9947 (1996). |
25 |
|
|
|
26 |
chuckv |
3496 |
\bibitem{Greer:1995qy} |
27 |
|
|
A.~L. Greer, Metallic glasses. {\em Science\/}, 267(5206): 1947--1953 (Mar |
28 |
|
|
1995). |
29 |
|
|
|
30 |
chuckv |
3483 |
\bibitem{Allen87} |
31 |
|
|
M.~P. Allen and D.~J. Tildesley, {\em Computer Simulations of Liquids\/}. |
32 |
|
|
Oxford University Press, New York (1987). |
33 |
|
|
|
34 |
|
|
\bibitem{Frenkel02} |
35 |
|
|
D.~Frenkel and B.~Smit, {\em Understanding Molecular Simulation: |
36 |
|
|
\uppercase{F}rom Algorithms to Applications\/}. Academic Press, New York, |
37 |
|
|
second edition (2002). |
38 |
|
|
|
39 |
|
|
\bibitem{Leach01} |
40 |
|
|
A.~R. Leach, {\em Molecular Modeling: Principles and Applications\/}. Pearson |
41 |
|
|
Educated Limited, Harlow, England, second edition (2001). |
42 |
|
|
|
43 |
|
|
\bibitem{Meineke:2004uq} |
44 |
|
|
M.~A. Meineke, C.~F. Vardeman~II, T.~Lin, C.~J. Fennell and J.~D. Gezelter, |
45 |
|
|
{OOPSE:} an object-oriented parallel simulation engine for molecular |
46 |
|
|
dynamics. {\em J. Comp Chem\/}, 26(3): 252--271 (2005). |
47 |
|
|
|
48 |
|
|
\bibitem{Nieminen:1990hw} |
49 |
|
|
V.~Heine and J.~Hafnner, {\em Many-atom interactions in solids: proceedings of |
50 |
|
|
the international workshop, Pajulahti, Finland, June 5-9, 1989\/}, volume~48 |
51 |
|
|
of {\em Springer proceedings in physics\/}. Springer-Verlag, Berlin (1990). |
52 |
|
|
|
53 |
|
|
\bibitem{Ashcroft:1976zt} |
54 |
|
|
N.~W. Ashcroft and N.~D. Mermin, {\em Solid state physics\/}. Holt, Rinehart |
55 |
|
|
and Winston, New York (1976). |
56 |
|
|
|
57 |
|
|
\bibitem{Drude:1900p1479} |
58 |
|
|
P.~Drude, On the ionic theory of metals. {\em Phys Z\/}, 1: 161--165 (Jan |
59 |
|
|
1900). |
60 |
|
|
|
61 |
|
|
\bibitem{Drude:1900p1481} |
62 |
|
|
P.~Drude, On the electron theory of metals. {\em Ann Phys-Berlin\/}, 1(3): |
63 |
|
|
566--613 (Jan 1900). |
64 |
|
|
|
65 |
|
|
\bibitem{Kittel:1996fk} |
66 |
|
|
C.~Kittel, {\em Introduction to solid state physics\/}. Wiley, New York, 7th |
67 |
|
|
edition (1996). |
68 |
|
|
|
69 |
|
|
\bibitem{Egelstaff:1992yb} |
70 |
|
|
P.~A. Egelstaff, {\em An introduction to the liquid state\/}, volume~7. |
71 |
|
|
Clarendon Press, Oxford, second edition (1992). |
72 |
|
|
|
73 |
chuckv |
3496 |
\bibitem{Nrskov:1982p1753} |
74 |
|
|
J.~K. N{\o}rskov, Covalent effects in the effective-medium theory of chemical |
75 |
|
|
binding: Hydrogen heats of solution in the 3 d metals. {\em Phys. Rev. B\/}, |
76 |
|
|
26(6): 2875--2885 (Sep 1982). |
77 |
|
|
|
78 |
chuckv |
3483 |
\bibitem{Nrskov:1980p1752} |
79 |
|
|
J.~K. N{\o}rskov and N.~D. Lang, Effective-medium theory of chemical binding: |
80 |
chuckv |
3496 |
Application to chemisorption. {\em Phys. Rev. B\/}, 21(6): 2131--2136 (Mar |
81 |
chuckv |
3483 |
1980). |
82 |
|
|
|
83 |
|
|
\bibitem{Stott:1980p1754} |
84 |
|
|
M.~J. Stott and E.~Zaremba, Quasiatoms: An approach to atoms in nonuniform |
85 |
chuckv |
3496 |
electronic systems. {\em Phys. Rev. B\/}, 22(4): 1564--1583 (Aug 1980). |
86 |
chuckv |
3483 |
|
87 |
|
|
\bibitem{Puska:1981p1755} |
88 |
|
|
M.~J. Puska and M.~Manninen, Atoms embedded in an electron gas: Immersion |
89 |
chuckv |
3496 |
energies. {\em Phys. Rev. B\/}, 24(6): 3037--3047 (Sep 1981). |
90 |
chuckv |
3483 |
|
91 |
chuckv |
3496 |
\bibitem{DAW:1983ht} |
92 |
|
|
M.~Daw and M.~Baskes, Semiempirical, quantum-mechanical calculation of hydrogen |
93 |
|
|
embrittlement in metals. {\em Phys. Rev. Lett.\/}, 50(17): 1285--1288 (1983). |
94 |
|
|
|
95 |
chuckv |
3483 |
\bibitem{Daw84} |
96 |
|
|
M.~S. Daw and M.~I. Baskes, Embedded-atom method: Derivation and application to |
97 |
chuckv |
3496 |
impurities, surfaces, and other defects in metals. {\em Phys. Rev. B\/}, |
98 |
|
|
29(12): 6443--6453 (1984). |
99 |
chuckv |
3483 |
|
100 |
|
|
\bibitem{Hohenberg:1964bs} |
101 |
|
|
P.~Hohenberg and W.~Kohn, Inhomogeneous electron gas. {\em Phys. Rev.\/}, |
102 |
|
|
136(3B): B864--B871 (Nov 1964). |
103 |
|
|
|
104 |
|
|
\bibitem{DAW:1989p1673} |
105 |
chuckv |
3496 |
M.~Daw, Model of metallic cohesion - the embedded-atom method. {\em Phys. Rev. |
106 |
chuckv |
3483 |
B\/}, 39(11): 7441--7452 (Jan 1989). |
107 |
|
|
|
108 |
|
|
\bibitem{PhysRevB.33.7983} |
109 |
|
|
S.~M. Foiles, M.~I. Baskes and M.~S. Daw, Embedded-atom-method functions for |
110 |
|
|
the fcc metals {C}u, {A}g, {A}u, {N}i, {P}d, {P}t, and their alloys. {\em |
111 |
|
|
Phys. Rev. B\/}, 33(12): 7983--7991 (Jun 1986). |
112 |
|
|
|
113 |
|
|
\bibitem{Voter:95} |
114 |
|
|
A.~F. Voter, {\em Intermetallic Compounds: Principles and Practice\/}, |
115 |
|
|
volume~1, chapter~4, page~77. John Wiley and Sons Ltd (1995). |
116 |
|
|
|
117 |
|
|
\bibitem{Rose:1984rw} |
118 |
|
|
J.~H. Rose, J.~R. Smith, F.~Guinea and J.~Ferrante, Universal features of the |
119 |
|
|
equation of state of metals. {\em Phys. Rev. B\/}, 29(6): 2963--2969 (Mar |
120 |
|
|
1984). |
121 |
|
|
|
122 |
|
|
\bibitem{BASKES:1987p1743} |
123 |
chuckv |
3496 |
M.~Baskes, Application of the embedded-atom method to covalent materials - a |
124 |
|
|
semiempirical potential for silicon. {\em Phys. Rev. Lett.\/}, 59(23): |
125 |
chuckv |
3483 |
2666--2669 (Jan 1987). |
126 |
|
|
|
127 |
chuckv |
3496 |
\bibitem{BASKES:1992p1735} |
128 |
|
|
M.~Baskes, Modified embedded-atom potentials for cubic materials and |
129 |
|
|
impurities. {\em Phys. Rev. B\/}, 46(5): 2727--2742 (Jan 1992). |
130 |
|
|
|
131 |
chuckv |
3483 |
\bibitem{BASKES:1989p1746} |
132 |
chuckv |
3496 |
M.~Baskes, J.~Nelson and A.~Wright, Semiempirical modified embedded-atom |
133 |
|
|
potentials for silicon and germanium. {\em Phys. Rev. B\/}, 40(9): 6085--6100 |
134 |
chuckv |
3483 |
(Jan 1989). |
135 |
|
|
|
136 |
chuckv |
3496 |
\bibitem{Ercolessi88} |
137 |
|
|
F.~Ercolessi, M.~Parrinello and E.~Tosatti, Simulation of gold in the glue |
138 |
|
|
model. {\em Phil. Mag. A\/}, 58: 213--226 (1988). |
139 |
chuckv |
3483 |
|
140 |
|
|
\bibitem{Finnis84} |
141 |
|
|
M.~W. Finnis and J.~E. Sinclair, A simple empirical n-body potential for |
142 |
|
|
transition-metals. {\em Phil. Mag. A\/}, 50: 45--55 (1984). |
143 |
|
|
|
144 |
|
|
\bibitem{Qi99} |
145 |
|
|
Y.~Qi, T.~\c{C}a\v{g}in, Y.~Kimura and W.~A. {Goddard III}, Molecular-dynamics |
146 |
|
|
simulations of glass formation and crystallization in binary liquid metals: |
147 |
|
|
Cu-ag and cu-ni. 59(5): 3527--3533 (1999). |
148 |
|
|
|
149 |
|
|
\bibitem{Ercolessi02} |
150 |
|
|
U.~Tartaglino, E.~Tosatti, D.~Passerone and F.~Ercolessi, Bending strain-driven |
151 |
chuckv |
3496 |
modification of surface resconstructions: Au(111). {\em Phys. Rev. B\/}, 65: |
152 |
|
|
241406 (2002). |
153 |
chuckv |
3483 |
|
154 |
chuckv |
3496 |
\bibitem{Goldstein:2001uf} |
155 |
|
|
H.~Goldstein, C.~Poole and J.~Safko, {\em Classical Mechanics\/}. Addison |
156 |
|
|
Wesley, San Francisco, third edition (2001). |
157 |
|
|
|
158 |
chuckv |
3483 |
\bibitem{Tolman:1938kl} |
159 |
|
|
R.~C. Tolman, {\em The Principles of Statistical Mechanics\/}. Oxford |
160 |
|
|
University Press, Inc., New York (1938). |
161 |
|
|
|
162 |
chuckv |
3496 |
\bibitem{McQuarrie:2000yt} |
163 |
|
|
D.~A. McQuarrie, {\em Statistical mechanics\/}. University Science Books, |
164 |
|
|
Sausalito, Calif. (2000). |
165 |
chuckv |
3483 |
|
166 |
chuckv |
3496 |
\bibitem{swope:637} |
167 |
|
|
W.~C. Swope, H.~C. Andersen, P.~H. Berens and K.~R. Wilson, A computer |
168 |
|
|
simulation method for the calculation of equilibrium constants for the |
169 |
|
|
formation of physical clusters of molecules: Application to small water |
170 |
|
|
clusters. {\em The Journal of Chemical Physics\/}, 76(1): 637--649 (1982). |
171 |
|
|
|
172 |
|
|
\bibitem{Verlet67} |
173 |
|
|
L.~Verlet, Computer ``experiments" on classical fluids. \uppercase{I. |
174 |
|
|
T}hermodynamic properties of \uppercase{L}ennard-\uppercase{J}ones molecules. |
175 |
|
|
{\em Phys. Rev.\/}, 159(1): 98--103 (1967). |
176 |
|
|
|
177 |
|
|
\bibitem{tuckerman:2278} |
178 |
|
|
M.~Tuckerman, B.~J. Berne and G.~J. Martyna, Reply to comment on: Reversible |
179 |
|
|
multiple time scale molecular dynamics. {\em J. Chem. Phys.\/}, 99(3): |
180 |
|
|
2278--2279 (1993). |
181 |
|
|
|
182 |
|
|
\bibitem{BROOKS:1983uq} |
183 |
|
|
B.~CL and M.~Karplus, Deformable stochastic boundaries in molecular-dynamics. |
184 |
|
|
{\em J. Chem. Phys.\/}, 79: 6312--6325 (1983). |
185 |
|
|
|
186 |
|
|
\bibitem{BROOKS:1985kx} |
187 |
|
|
C.~Brooks, A.~Brunger and M.~Karplus, Active-site dynamics in protein molecules |
188 |
|
|
- a stochastic boundary molecular-dynamics approach. {\em Biopolymers\/}, 24: |
189 |
|
|
843--865 (1985). |
190 |
|
|
|
191 |
|
|
\bibitem{BRUNGER:1984fj} |
192 |
|
|
A.~Brunger, C.~Brooks and M.~Karplus, Stochastic boundary-conditions for |
193 |
|
|
molecular-dynamics simulations of st2 water. {\em Chem. Phys. Lett.\/}, 105: |
194 |
|
|
495--500 (1984). |
195 |
|
|
|
196 |
|
|
\bibitem{Schlick:2002hc} |
197 |
|
|
T.~Schlick, {\em Molecular modeling and simulation: an interdisciplinary |
198 |
|
|
guide\/}, volume v. 21. Springer, New York (2002). |
199 |
|
|
|
200 |
|
|
\bibitem{Fox88} |
201 |
|
|
G.~C. Fox, M.~A. Johnson, G.~A. Lyzenga, S.~W. Otto, J.~K. Salmon and D.~W. |
202 |
|
|
Walker, {\em Solving Promblems on Concurrent Processors\/}, volume~I. |
203 |
|
|
Prentice-Hall, Englewood Cliffs, NJ (1988). |
204 |
|
|
|
205 |
|
|
\bibitem{plimpton95} |
206 |
|
|
S.~Plimpton, Fast parallel algorithms for short-range molecular dymanics. {\em |
207 |
|
|
J. Comp. Phys.\/}, 117: 1--19 (1995). |
208 |
|
|
|
209 |
|
|
\bibitem{Paradyn} |
210 |
|
|
S.~J. Plimpton and B.~A. Hendrickson, Parallel molecular dynamics with the |
211 |
|
|
embedded atom method. In J.~Broughton, P.~Bristowe and J.~Newsam, editors, |
212 |
|
|
{\em Materials Theory and Modelling\/}, volume 291 of {\em MRS |
213 |
|
|
Proceedings\/}, page~37, Materials Research Society, Pittsburgh, PA (1993). |
214 |
|
|
|
215 |
|
|
\bibitem{hendrickson:95} |
216 |
|
|
B.~Hendrickson and S.~Plimpton, Parallel many-body simulations without |
217 |
|
|
all-to-all communication. {\em J. Parallel Distr. Com.\/}, 27: 15--25 (1995). |
218 |
|
|
|
219 |
chuckv |
3483 |
\bibitem{Pense92} |
220 |
|
|
A.~W. Pense, The decline and fall of the roman denarius. {\em Mat. Char.\/}, |
221 |
|
|
29: 213 (1992). |
222 |
|
|
|
223 |
|
|
\bibitem{duwez:1136} |
224 |
|
|
P.~Duwez, R.~H. Willens, W.~Klement and Jr, Continuous series of metastable |
225 |
chuckv |
3496 |
solid solutions in silver-copper alloys. {\em J. Appl. Phys.\/}, 31(6): |
226 |
|
|
1136--1137 (1960). |
227 |
chuckv |
3483 |
|
228 |
|
|
\bibitem{Peker93} |
229 |
|
|
A.~Peker and W.~L. Johnson, A highly processable metallic-glass - |
230 |
|
|
$\mbox{Zr}_{41.2}\mbox{Ti}_{13.8}\mbox{Cu}_{12.5}\mbox{Ni}_{10.0}\mbox{Be}_{% |
231 |
|
|
22.5}$. {\em Appl. Phys. Lett.\/}, 63: 2342--2344 (1993). |
232 |
|
|
|
233 |
|
|
\bibitem{Kob95a} |
234 |
|
|
W.~Kob and H.~C. Andersen, Testing mode-coupling theory for a supercooled |
235 |
chuckv |
3496 |
binary lennard-jones mixtures: The van hove corraltion function. {\em Phys. |
236 |
|
|
Rev. E\/}, 51: 4626--4641 (1995). |
237 |
chuckv |
3483 |
|
238 |
|
|
\bibitem{Kob95b} |
239 |
|
|
W.~Kob and H.~C. Andersen, Testing mode-coupling theory for a supercooled |
240 |
|
|
binary lennard-jones mixtures. ii. intermediate scattering function and |
241 |
chuckv |
3496 |
dynamic susceptibility. {\em Phys. Rev. E\/}, 52: 4134--4153 (1995). |
242 |
chuckv |
3483 |
|
243 |
|
|
\bibitem{Stillinger98} |
244 |
|
|
S.~Sastry, P.~G. Debenedetti and F.~H. Stillinger, Signatures of distinct |
245 |
|
|
dynamical regimes in the energy landscape of a glass-forming liquid. {\em |
246 |
|
|
Nature\/}, 393: 554--557 (1998). |
247 |
|
|
|
248 |
|
|
\bibitem{Hansen86} |
249 |
|
|
J.~P. Hansen and I.~R. McDonald, {\em Theory of Simple Liquids\/}. Academic |
250 |
|
|
Press, London (1986). |
251 |
|
|
|
252 |
|
|
\bibitem{Gaukel98} |
253 |
|
|
C.~Gaukel and H.~R. Schober, Diffusion mechanisms in under-cooled binary metal |
254 |
|
|
liquids of $\mbox{Zr}_{67}\mbox{Cu}_{33}$. {\em Solid State Comm.\/}, 107: |
255 |
|
|
1--5 (1998). |
256 |
|
|
|
257 |
chuckv |
3496 |
\bibitem{Gezelter99} |
258 |
|
|
J.~D. Gezelter, E.~Rabani and B.~J. Berne, Methods for calculating the hopping |
259 |
|
|
rate for orientational and spatial diffusion in a molecular liquid: |
260 |
|
|
$\mbox{CS}_{2}$. {\em J. Chem. Phys.\/}, 110: 3444 (1999). |
261 |
|
|
|
262 |
chuckv |
3483 |
\bibitem{Rabani97} |
263 |
|
|
E.~Rabani, J.~D. Gezelter and B.~J. Berne, Calculating the hopping rate for |
264 |
|
|
self-diffusion on rough potential energy surfaces: Cage correlations. {\em J. |
265 |
|
|
Chem. Phys.\/}, 107: 6867--6876 (1997). |
266 |
|
|
|
267 |
|
|
\bibitem{Rabani99} |
268 |
|
|
E.~Rabani, J.~D. Gezelter and B.~J. Berne, Direct observation of |
269 |
|
|
stretched-exponential relaxation in low-temperature lennard-jones systems |
270 |
chuckv |
3496 |
using the cage correlation function. {\em Phys. Rev. Lett.\/}, 82: 3649 |
271 |
|
|
(1999). |
272 |
chuckv |
3483 |
|
273 |
|
|
\bibitem{Rabani2000} |
274 |
|
|
E.~Rabani, J.~D. Gezelter and B.~J. Berne, Reply to `comment on ``direct |
275 |
|
|
observation of stretched-exponential relaxation in low-temperature |
276 |
chuckv |
3496 |
lennard-jones systems using th ecage correlation function'' '. {\em Phys. |
277 |
|
|
Rev. Lett.\/}, 85: 467 (2000). |
278 |
chuckv |
3483 |
|
279 |
|
|
\bibitem{Zwanzig83} |
280 |
|
|
R.~Zwanzig, On the relation between self-diffusion and viscosity of liquids. |
281 |
chuckv |
3496 |
{\em J. Chem. Phys.\/}, 79: 4507--4508 (1983). |
282 |
chuckv |
3483 |
|
283 |
|
|
\bibitem{Blumen83} |
284 |
|
|
A.~Blumen, J.~Klafter and G.~Zumofen, Recombination in amorphous materials as a |
285 |
|
|
continuous-time random-walk problem. {\em Phys. Rev. B\/}, 27: 3429--3435 |
286 |
|
|
(1983). |
287 |
|
|
|
288 |
|
|
\bibitem{Klafter94} |
289 |
|
|
J.~Klafter and G.~Zumofen, Probability distributions for continuous-time random |
290 |
chuckv |
3496 |
walks with long tails. {\em Journal of Physical Chemistry\/}, 98: 7366--7370 |
291 |
|
|
(1994). |
292 |
chuckv |
3483 |
|
293 |
|
|
\bibitem{Klafter96} |
294 |
|
|
J.~Klafter, M.~Shlesinger and G.~Zumofen, Beyond brownian motion. {\em Physics |
295 |
|
|
Today\/}, 49: 33--39 (1996). |
296 |
|
|
|
297 |
|
|
\bibitem{Shlesinger99} |
298 |
|
|
M.~F. Shlesinger, J.~Klafter and G.~Zumofen, Above, below, and beyond brownian |
299 |
|
|
motion. {\em Am. J. Phys.\/}, 67: 1253--1259 (1999). |
300 |
|
|
|
301 |
|
|
\bibitem{Stillinger82} |
302 |
chuckv |
3496 |
F.~H. Stillinger and T.~A. Weber, Hidden structure in liquids. {\em Phys. Rev. |
303 |
|
|
A\/}, 25(2): 978--989 (1982). |
304 |
chuckv |
3483 |
|
305 |
|
|
\bibitem{Stillinger83} |
306 |
|
|
F.~H. Stillinger and T.~A. Weber, Dynamics of structural transitions in |
307 |
chuckv |
3496 |
liquids. {\em Phys. Rev. A\/}, 28(4): 2408--2416 (1983). |
308 |
chuckv |
3483 |
|
309 |
chuckv |
3496 |
\bibitem{Stillinger85} |
310 |
|
|
F.~H. Stillinger and T.~A. Weber, Inherent structure theory of liquids in the |
311 |
|
|
hard-sphere limit. {\em J. Chem. Phys.\/}, 83(9): 4767--4775 (1985). |
312 |
|
|
|
313 |
chuckv |
3483 |
\bibitem{Weber84} |
314 |
|
|
T.~A. Weber and F.~H. Stillinger, The effect of density on the inherent |
315 |
chuckv |
3496 |
structure in liquids. {\em J. Chem. Phys.\/}, 80(6): 2742--2746 (1984). |
316 |
chuckv |
3483 |
|
317 |
|
|
\bibitem{Berne90} |
318 |
|
|
B.~J. Berne and R.~Pecora, {\em Dynamic Light Scattering\/}. Robert E. Krieger |
319 |
|
|
Publishing Company, Inc., Malabar, Florida (1990). |
320 |
|
|
|
321 |
|
|
\bibitem{Parkhurst75a} |
322 |
|
|
H.~J. {Parkhurst, Jr.} and J.~Jonas, Dense liquids. i. the effect of density |
323 |
|
|
and temperature on viscosity of tetramethylsilane and benzene-$\mbox{D}_6$. |
324 |
chuckv |
3496 |
{\em J. Chem. Phys.\/}, 63(6): 2698--2704 (1975). |
325 |
chuckv |
3483 |
|
326 |
|
|
\bibitem{Parkhurst75b} |
327 |
|
|
H.~J. {Parkhurst, Jr.} and J.~Jonas, Dense liquids. ii. the effect of density |
328 |
chuckv |
3496 |
and temperature on viscosity of tetramethylsilane and benzene. {\em J. Chem. |
329 |
|
|
Phys.\/}, 63(6): 2705--2709 (1975). |
330 |
chuckv |
3483 |
|
331 |
|
|
\bibitem{Ngai81} |
332 |
|
|
K.~L. Ngai and F.-S. Liu, Dispersive diffusion transport and noise, |
333 |
|
|
time-dependent diffusion coefficient, generalized einstein-nernst relation, |
334 |
|
|
and dispersive diffusion-controlled unimolecular and bimolecular reactions. |
335 |
chuckv |
3496 |
{\em Phys. Rev. B\/}, 24: 1049--1065 (1981). |
336 |
chuckv |
3483 |
|
337 |
|
|
\bibitem{Gezelter97} |
338 |
|
|
J.~D. Gezelter, E.~Rabani and B.~J. Berne, Can imaginary instantaneous normal |
339 |
chuckv |
3496 |
mode frequencies predict barriers to self-diffusion? {\em J. Chem. Phys.\/}, |
340 |
|
|
107: 4618 (1997). |
341 |
chuckv |
3483 |
|
342 |
|
|
\bibitem{Gezelter98a} |
343 |
|
|
J.~D. Gezelter, E.~Rabani and B.~J. Berne, Response to 'comment on a critique |
344 |
chuckv |
3496 |
of the instantaneous normal mode (inm) approach to diffusion'. {\em J. Chem. |
345 |
|
|
Phys.\/}, 109: 4695 (1998). |
346 |
chuckv |
3483 |
|
347 |
chuckv |
3496 |
\bibitem{sheng:184203} |
348 |
|
|
H.~W. Sheng, J.~H. He and E.~Ma, Molecular dynamics simulation studies of |
349 |
|
|
atomic-level structures in rapidly quenched ag-cu nonequilibrium alloys. {\em |
350 |
|
|
Phys. Rev. B\/}, 65(18): 184203 (2002). |
351 |
chuckv |
3483 |
|
352 |
chuckv |
3496 |
\bibitem{MURRAY:1984lr} |
353 |
|
|
J.~L. Murray, Calculations of stable and metastable equilibrium diagrams of the |
354 |
|
|
ag-cu and cd-zn systems. {\em Metall Trans\/}, 15(2): 261--268 (1984). |
355 |
chuckv |
3483 |
|
356 |
|
|
\bibitem{Banhart:1992sv} |
357 |
|
|
J.~Banhart, H.~Ebert, R.~Kuentzler and J.~Voitl\"{a}nder, Electronic properties |
358 |
|
|
of single-phased metastable ag-cu alloys. 46(16): 9968--9975 (1992). |
359 |
|
|
|
360 |
|
|
\bibitem{Nagel96} |
361 |
|
|
M.~Ediger, C.~Angell and S.~R. Nagel, Supercooled liquids and glasses. 100: |
362 |
|
|
13200 (1996). |
363 |
|
|
|
364 |
|
|
\bibitem{Wendt78} |
365 |
chuckv |
3496 |
H.~Wendt and F.~F. Abraham. {\em Phys. Rev. Lett.\/}, 41: 1244 (1978). |
366 |
chuckv |
3483 |
|
367 |
|
|
\bibitem{Lewis91} |
368 |
chuckv |
3496 |
L.~J. Lewis, Atomic dynamics through the glass transition. {\em Phys. Rev. |
369 |
|
|
B\/}, 44: 4245--4254 (1991). |
370 |
chuckv |
3483 |
|
371 |
|
|
\bibitem{Liu92} |
372 |
|
|
R.~S. Liu, D.~W. Qi and S.~Wang, Subpeaks of structure factors for rapidly |
373 |
chuckv |
3496 |
quenched metals. {\em Phys. Rev. B\/}, 45: 451--453 (1992). |
374 |
chuckv |
3483 |
|
375 |
|
|
\bibitem{Tolman20} |
376 |
chuckv |
3496 |
R.~C. Tolman, Statistical mechanics applied to chemical kinetics. {\em J. Am. |
377 |
|
|
Chem. Soc.\/}, 42: 2506 (1920). |
378 |
chuckv |
3483 |
|
379 |
|
|
\bibitem{Tolman27} |
380 |
|
|
R.~C. Tolman, {\em Statistical Mechanics with Applications to Physics and |
381 |
|
|
Chemistry\/}. Chemical Catalog Co., New York (1927). |
382 |
|
|
|
383 |
chuckv |
3496 |
\bibitem{Truhlar00} |
384 |
|
|
D.~G. Truhlar and A.~Kohen. private correspondence. |
385 |
|
|
|
386 |
chuckv |
3483 |
\bibitem{Buffat:1976yq} |
387 |
|
|
P.~Buffat and J.-P. Borel, Size effect on the melting temperature of gold |
388 |
|
|
particles. {\em Phys. Rev. A\/}, 13: 2287--2298 (1976). |
389 |
|
|
|
390 |
chuckv |
3496 |
\bibitem{Chen:1997p2142} |
391 |
|
|
C.~Chen, A.~Herhold, C.~Johnson and A.~ALIVISATOS, Size dependence of |
392 |
|
|
structural metastability in semiconductor nanocrystals. {\em Science\/}, |
393 |
|
|
276(5311): 398--401 (Jan 1997). |
394 |
chuckv |
3483 |
|
395 |
chuckv |
3496 |
\bibitem{GOLDSTEIN:1992p2138} |
396 |
|
|
A.~Goldstein, C.~Echer and A.~Alivisatos, Melting in semiconductor |
397 |
|
|
nanocrystals. {\em Science\/}, 256(5062): 1425--1427 (Jan 1992). |
398 |
chuckv |
3483 |
|
399 |
chuckv |
3496 |
\bibitem{Pawlow:1909p2134} |
400 |
|
|
P.~Pawlow, The dependency of the melting point on the surface energy of a solid |
401 |
|
|
body. (supplement.). {\em Z Phys Chem-Stoch Ve\/}, 65(5): 545--548 (Jan |
402 |
|
|
1909). |
403 |
|
|
|
404 |
|
|
\bibitem{SOLLIARD:1985p2137} |
405 |
|
|
C.~Solliard and M.~Flueli, Surface stress and size effect on the |
406 |
|
|
lattice-parameter in small particles of gold and platinum. {\em Surf. |
407 |
|
|
Sci.\/}, 156(JUN): 487--494 (Jan 1985). |
408 |
|
|
|
409 |
|
|
\bibitem{TOLBERT:1996p2141} |
410 |
|
|
S.~Tolbert, A.~Herhold, L.~Brus and A.~Alivisatos, Pressure-induced structural |
411 |
|
|
transformations in si nanocrystals: Surface and shape effects. {\em Phys. |
412 |
|
|
Rev. Lett.\/}, 76(23): 4384--4387 (Jan 1996). |
413 |
|
|
|
414 |
|
|
\bibitem{MORI:1991p2144} |
415 |
|
|
H.~Mori, M.~Komatsu, K.~Takeda and H.~Fujita, Spontaneous alloying of copper |
416 |
|
|
into gold atom clusters. {\em Phil. Mag. Lett.\/}, 63(3): 173--178 (Jan |
417 |
|
|
1991). |
418 |
|
|
|
419 |
|
|
\bibitem{MORI:1994p2372} |
420 |
|
|
H.~Mori, H.~Yasuda and T.~Kamino, High-resolution electron-microscopy study of |
421 |
|
|
spontaneous alloying in gold clusters. {\em Phil. Mag. Lett.\/}, 69(5): |
422 |
|
|
279--283 (Jan 1994). |
423 |
|
|
|
424 |
|
|
\bibitem{YASUDA:1996p2387} |
425 |
|
|
H.~Yasuda and H.~Mori, Phase stability and transformation in nanometre-sized |
426 |
|
|
au-pb alloy clusters produced by spontaneous alloying. {\em Philos. Mag. |
427 |
|
|
A\/}, 73(3): 567--573 (Jan 1996). |
428 |
|
|
|
429 |
|
|
\bibitem{yasuda:1100} |
430 |
|
|
H.~Yasuda, H.~Mori, M.~Komatsu and K.~Takeda, Spontaneous alloying of copper |
431 |
|
|
atoms into gold clusters at reduced temperatures. {\em J. Appl. Phys.\/}, |
432 |
|
|
73(3): 1100--1103 (1993). |
433 |
|
|
|
434 |
|
|
\bibitem{PhysRevLett.69.3747} |
435 |
|
|
H.~Yasuda and H.~Mori, Spontaneous alloying of zinc atoms into gold clusters |
436 |
|
|
and formation of compound clusters. {\em Phys. Rev. Lett.\/}, 69(26): |
437 |
|
|
3747--3750 (Dec 1992). |
438 |
|
|
|
439 |
|
|
\bibitem{Mori1996244} |
440 |
|
|
H.~Mori and H.~Yasuda, Effect of cluster size on phase stability in nm-sized |
441 |
|
|
{A}u-{S}b alloy clusters. {\em Mat. Sci. Eng. A\/}, 217-218: 244 -- 248 |
442 |
|
|
(1996), International Conference on Nano-Clusters and Granular Materials. |
443 |
|
|
|
444 |
|
|
\bibitem{Schmid:2000ul} |
445 |
|
|
A.~K. Schmid, N.~C. Bartelt and R.~Q. Hwang, Alloying at surfaces by the |
446 |
|
|
migration of reactive two-dimensional islands. {\em Science\/}, 290(5496): |
447 |
|
|
1561--1564 (2000). |
448 |
|
|
|
449 |
|
|
\bibitem{Das:1999p2397} |
450 |
|
|
D.~Das, P.~Chatterjee, I.~Manna and S.~Pabi, A measure of enhanced diffusion |
451 |
|
|
kinetics in mechanical alloying of cu-18 at.% al by planetary ball milling. |
452 |
|
|
{\em Scripta Mater\/}, 41(8): 861--866 (Jan 1999). |
453 |
|
|
|
454 |
chuckv |
3483 |
\bibitem{ShibataT._ja026764r} |
455 |
|
|
T.~Shibata, B.~Bunker, Z.~Zhang, D.~Meisel, C.~Vardeman and J.~Gezelter, |
456 |
chuckv |
3496 |
Size-dependent spontaneous alloying of {A}u-{A}g nanoparticles. {\em J. Am. |
457 |
|
|
Chem. Soc.\/}, 124(40): 11989--11996 (2002). |
458 |
chuckv |
3483 |
|
459 |
chuckv |
3496 |
\bibitem{Frenkel:2000p2400} |
460 |
|
|
A.~Frenkel, V.~Machavariani, A.~Rubshtein, Y.~Rosenberg, A.~Voronel and |
461 |
|
|
E.~Stern, Local structure of disordered au-cu and au-ag alloys. {\em Phys. |
462 |
|
|
Rev. B\/}, 62(14): 9364--9371 (Jan 2000). |
463 |
|
|
|
464 |
|
|
\bibitem{Hodak:2000rb} |
465 |
|
|
J.~H. Hodak, A.~Henglein, M.~Giersig and G.~V. Hartland, Laser-induced |
466 |
|
|
inter-diffusion in {A}u{A}g core-shell nanoparticles. {\em J. Phys. Chem. |
467 |
|
|
B\/}, 104: 11708 -- 11718 (2000). |
468 |
|
|
|
469 |
|
|
\bibitem{HENGLEIN:1999p2419} |
470 |
|
|
A.~Henglein, Radiolytic preparation of ultrafine colloidal gold particles in |
471 |
|
|
aqueous solution: Optical spectrum, controlled growth, and some chemical |
472 |
|
|
reactions. {\em Langmuir\/}, 15(20): 6738--6744 (Jan 1999). |
473 |
|
|
|
474 |
|
|
\bibitem{HengleinA._la981278w} |
475 |
|
|
A.~Henglein and D.~Meisel, Radiolytic control of the size of colloidal gold |
476 |
|
|
nanoparticles. {\em Langmuir\/}, 14(26): 7392--7396 (1998). |
477 |
|
|
|
478 |
|
|
\bibitem{MULVANEY:1993p2409} |
479 |
|
|
P.~Mulvaney, M.~Giersig and A.~Henglein, Electrochemistry of multilayer |
480 |
|
|
colloids - preparation and absorption-spectrum of gold-coated silver |
481 |
|
|
particles. {\em J. Phys. Chem.\/}, 97(27): 7061--7064 (Jan 1993). |
482 |
|
|
|
483 |
|
|
\bibitem{Hodak:2000ek} |
484 |
|
|
J.~H. Hodak, A.~Henglein and G.~V. Hartland, Coherent excitation of acoustic |
485 |
|
|
breathing modes in bimetallic core−shell nanoparticles. {\em J. Phys. |
486 |
|
|
Chem. B\/}, 104(21): 5053--5055 (2000). |
487 |
|
|
|
488 |
|
|
\bibitem{Link:1999p2468} |
489 |
|
|
S.~Link, Z.~Wang and M.~El-Sayed, Alloy formation of gold-silver nanoparticles |
490 |
|
|
and the dependence of the plasmon absorption on their composition (Jan 1999). |
491 |
|
|
|
492 |
|
|
\bibitem{JOHNSON:1989p2479} |
493 |
|
|
R.~Johnson, Alloy models with the embedded-atom method. {\em Phys Rev B\/}, |
494 |
|
|
39(17): 12554--12559 (Jan 1989). |
495 |
|
|
|
496 |
|
|
\bibitem{Kohlrausch:1863zv} |
497 |
|
|
F.~Kohlrausch. {\em Pogg. Ann. Physik\/}, 119: 352 (1863). |
498 |
|
|
|
499 |
|
|
\bibitem{Williams:1970fk} |
500 |
|
|
G.~Williams and D.~C. Watts, Non-symmeric dielectric relaxation behaviour |
501 |
|
|
arising from a simple empirical decay function. {\em Trans. Faraday Soc.\/}, |
502 |
|
|
66: 80--85 (1970). |
503 |
|
|
|
504 |
|
|
\bibitem{Vardeman-II:2001jn} |
505 |
|
|
C.~F. {Vardeman II} and J.~D. Gezelter, Comparing models for diffusion in |
506 |
|
|
supercooled liquids: The eutectic composition of the {A}g-{C}u alloy. {\em J. |
507 |
|
|
Phys. Chem. A\/}, 105(12): 2568 (2001). |
508 |
|
|
|
509 |
|
|
\bibitem{Tu:1992uq} |
510 |
|
|
K.~N. Tu and J.~W. Mayer, {\em Electronic Thin Film Science\/}. Macmillian: New |
511 |
|
|
York (1992). |
512 |
|
|
|
513 |
|
|
\bibitem{el-sayed01} |
514 |
|
|
S.~Link and M.~A. El-Sayed, Spectroscopic determination of the melting energy |
515 |
|
|
of a gold nanorod. {\em J. Chem. Phys.\/}, 114: 2362--2368 (2001). |
516 |
|
|
|
517 |
|
|
\bibitem{el-sayed00} |
518 |
|
|
S.~Link, Z.~L. Wang and M.~A. El-Sayed, How does a gold nanorod melt? {\em J. |
519 |
|
|
Phys. Chem. B\/}, 104: 7867--7870 (2000). |
520 |
|
|
|
521 |
chuckv |
3483 |
\bibitem{delfatti99} |
522 |
|
|
N.~{Del Fatti}, C.~Voisin, F.~Chevy, F.~Vallee and C.~Flytzanis, Coherent |
523 |
chuckv |
3496 |
acoustic mode oscillation and damping in silver nanoparticles. {\em J. Chem. |
524 |
|
|
Phys.\/}, 110: 11484--11487 (1999). |
525 |
chuckv |
3483 |
|
526 |
chuckv |
3496 |
\bibitem{hartland02a} |
527 |
|
|
G.~V. Hartland, Coherent vibrational motion in metal particles: Determination |
528 |
|
|
of the vibrational amplitude and excitation mechanism. {\em J. Chem. |
529 |
|
|
Phys.\/}, 116: 8048--8055 (2002). |
530 |
|
|
|
531 |
chuckv |
3483 |
\bibitem{henglein99} |
532 |
|
|
J.~H. Hodak, A.~Henglein and G.~V. Hartland, Size dependent properties of au |
533 |
|
|
particles: Coherent excitation and dephasing of acoustic vibrational modes. |
534 |
chuckv |
3496 |
{\em J. Chem. Phys.\/}, 111: 8613--8621 (1999). |
535 |
chuckv |
3483 |
|
536 |
|
|
\bibitem{hartland02c} |
537 |
|
|
J.~E. Sader, G.~V. Hartland and P.~Mulvaney, Theory of acoustic breathing modes |
538 |
chuckv |
3496 |
of core-shell nanoparticles. {\em J. Phys. Chem. B\/}, 106: 1399--1402 |
539 |
|
|
(2002). |
540 |
chuckv |
3483 |
|
541 |
|
|
\bibitem{HuM._jp020581+} |
542 |
|
|
M.~Hu and G.~Hartland, Heat dissipation for {A}u particles in aqueous solution: |
543 |
chuckv |
3496 |
Relaxation time versus size. {\em J. Phys. Chem. B\/}, 106(28): 7029--7033 |
544 |
|
|
(2002). |
545 |
chuckv |
3483 |
|
546 |
|
|
\bibitem{hartland02d} |
547 |
|
|
M.~Hu and G.~V. Hartland, Photophysics of metal nanoparticles: Heat dissipation |
548 |
|
|
and coherent excitation of phonon modes. {\em Proceeding of SPIE\/}, 4803 |
549 |
|
|
(July 2002). |
550 |
|
|
|
551 |
chuckv |
3496 |
\bibitem{HartlandG.V._jp0276092} |
552 |
|
|
G.~Hartland, M.~Hu and J.~Sader, Softening of the symmetric breathing mode in |
553 |
|
|
gold particles by laser-induced heating. {\em J. Phys. Chem. B\/}, 107(30): |
554 |
|
|
7472--7478 (2003). |
555 |
|
|
|
556 |
chuckv |
3483 |
\bibitem{Simon2001} |
557 |
|
|
D.~T. Simon and M.~R. Geller, Electron-phonon dynamics in an ensemble of nearly |
558 |
chuckv |
3496 |
isolated nanoparticles. {\em Phys. Rev. B\/}, 64: 115412 (2001). |
559 |
chuckv |
3483 |
|
560 |
|
|
\bibitem{Hartland00} |
561 |
|
|
J.~H. Hodak, A.~Henglein and G.~V. Hartland, Coherent excitation of acoustic |
562 |
chuckv |
3496 |
breathing modes in bimetallic core-shell nanoparticles. {\em J. Chem. |
563 |
|
|
Phys\/}, 104: 5053--5055 (2000). |
564 |
chuckv |
3483 |
|
565 |
|
|
\bibitem{Voter:87} |
566 |
|
|
A.~Voter and S.~Chen, Accurate interatomic potentials for ni, al, and ni3al. |
567 |
|
|
{\em Mat. Res. Soc. Symp. Proc.\/}, 82: 175 (1987). |
568 |
|
|
|
569 |
|
|
\bibitem{plimpton93} |
570 |
|
|
S.~J. Plimpton and B.~A. Hendrickson, Parallel molecular dynamics with the |
571 |
|
|
embedded atom method. {\em MRS Proceedings\/}, 291: 37 (1993). |
572 |
|
|
|
573 |
|
|
\bibitem{hoover85} |
574 |
chuckv |
3496 |
W.~G. Hoover, Canonical dynamics: Equilibrium phase-space distributions. {\em |
575 |
|
|
Phys. Rev. A\/}, 31: 1695 (1985). |
576 |
chuckv |
3483 |
|
577 |
|
|
\bibitem{qhull} |
578 |
|
|
Qhull (1993), software library is available from the National Science and |
579 |
|
|
Technology Research Center for Computation and Visualization of Geometric |
580 |
|
|
Structures (The Geometry Center), University of Minnesota. {\tt |
581 |
|
|
http://www.geom.umn.edu/software/qhull/}. |
582 |
|
|
|
583 |
chuckv |
3496 |
\bibitem{barber96quickhull} |
584 |
|
|
C.~B. Barber, D.~P. Dobkin and H.~Huhdanpaa, The quickhull algorithm for convex |
585 |
|
|
hulls. {\em ACM Transactions on Mathematical Software\/}, 22(4): 469--483 |
586 |
|
|
(1996). |
587 |
|
|
|
588 |
chuckv |
3483 |
\bibitem{BernePecora} |
589 |
|
|
B.~J. Berne and R.~Pecora, {\em Dynamic Light Scattering\/}. Dover |
590 |
|
|
Publications, Inc., Mineola, New York (2000). |
591 |
|
|
|
592 |
|
|
\bibitem{melchionna93} |
593 |
|
|
S.~Melchionna, G.~Ciccotti and B.~L. Holian, Hoover {\sc npt} dynamics for |
594 |
|
|
systems varying in shape and size. {\em Mol. Phys.\/}, 78: 533--544 (1993). |
595 |
|
|
|
596 |
|
|
\bibitem{Lamb1882} |
597 |
|
|
H.~Lamb, On the vibrations of an elastic sphere. {\em Proc. London Math. |
598 |
|
|
Soc.\/}, 13: 189--212 (1882). |
599 |
|
|
|
600 |
|
|
\bibitem{Cerullo1999} |
601 |
|
|
G.~Cerullo, S.~D. Silvestri and U.~Banin, Size-dependent dynamics of coherent |
602 |
chuckv |
3496 |
acoustic phonons in nanocrystal quantum dots. {\em Phys. Rev. B\/}, 60: |
603 |
|
|
1928--1932 (1999). |
604 |
chuckv |
3483 |
|
605 |
|
|
\bibitem{Iida1988} |
606 |
|
|
T.~Iida and R.~I.~L. Guthrie, {\em The Physical Properties of Liquid Metals\/}. |
607 |
|
|
Clarendon Press, Oxford (1988). |
608 |
|
|
|
609 |
|
|
\bibitem{Hu:2006lr} |
610 |
|
|
M.~Hu, J.~Chen, Z.-Y. Li, L.~Au, G.~V. Hartland, X.~Li, M.~Marquez and Y.~Xia, |
611 |
|
|
Gold nanostructures: engineering their plasmonic properties for biomedical |
612 |
|
|
applications (2006), Chem. Soc. Rev. |
613 |
|
|
|
614 |
chuckv |
3496 |
\bibitem{West:2003fk} |
615 |
|
|
J.~West and N.~Halas, Engineered nanomaterials for biophotonics applications: |
616 |
|
|
Improving sensing, imaging, and therapeutics (2003), Annu. Rev. Biomed. Eng. |
617 |
|
|
|
618 |
chuckv |
3483 |
\bibitem{Dick:2002qy} |
619 |
|
|
K.~Dick, T.~Dhanasekaran, Z.~Zhang and D.~Meisel, Size-dependent melting of |
620 |
|
|
silica-encapsulated gold nanoparticles. {\em J. Amer. Chem. Soc.\/}, 124: |
621 |
|
|
2312--2317 (2002). |
622 |
|
|
|
623 |
chuckv |
3496 |
\bibitem{Link:2000lr} |
624 |
|
|
S.~Link and M.~A. El-Sayed, Shape and size dependence of radiative, |
625 |
|
|
non-radiative and photothermal properties of gold nanocrystals. {\em |
626 |
|
|
International Reviews in Physical Chemistry\/}, 19(3): 409--453 (2000). |
627 |
|
|
|
628 |
chuckv |
3483 |
\bibitem{Mafune01} |
629 |
|
|
F.~Mafune, J.~Kohno, Y.~Takeda and T.~Kondow, Dissociation and aggregation of |
630 |
|
|
gold nanoparticles under laser irradiation. {\em J. Phys. Chem. B\/}, |
631 |
|
|
105(38): 9050--9056 (Sep 2001). |
632 |
|
|
|
633 |
|
|
\bibitem{Plech:2003yq} |
634 |
|
|
A.~Plech, S.~Kurbitz, K.~Berg, H.~Graener, G.~Berg, S.~Gresillon, M.~Kaempfe, |
635 |
|
|
J.~Feldmann, M.~Wulff and G.~von Plessen, Time-resolved x-ray diffraction on |
636 |
|
|
laser-excited metal nanoparticles. {\em Europhys. Lett.\/}, 61: 762--768 |
637 |
|
|
(2003). |
638 |
|
|
|
639 |
|
|
\bibitem{plech:195423} |
640 |
|
|
A.~Plech, V.~Kotaidis, S.~Gresillon, C.~Dahmen and G.~von Plessen, |
641 |
|
|
Laser-induced heating and melting of gold nanoparticles studied by |
642 |
|
|
time-resolved x-ray scattering. {\em Phys. Rev. B\/}, 70(19): 195423 (2004). |
643 |
|
|
|
644 |
|
|
\bibitem{Plech:2007rt} |
645 |
|
|
A.~Plech, R.~Cerna, V.~Kotaidis, F.~Hudert, A.~Bartels and T.~Dekorsy, A |
646 |
|
|
surface phase transition of supported gold nanoparticles. {\em Nano Lett.\/}, |
647 |
|
|
7: 1026--1031 (2007). |
648 |
|
|
|
649 |
|
|
\bibitem{Hartland:2003lr} |
650 |
|
|
G.~Hartland, S.~Guillaudeu and J.~Hodak, Laser-induced alloying in metal |
651 |
|
|
nanoparticles: Controlling spectral properties with light (2003), Molecules |
652 |
|
|
As Components of Electronic Devices. |
653 |
|
|
|
654 |
|
|
\bibitem{Petrova:2007qy} |
655 |
|
|
H.~Petrova, M.~Hu and G.~V. Hartland, Photothermal properties of gold |
656 |
|
|
nanoparticles. {\em Zeitschrift Fur Physikalische Chemie-International |
657 |
|
|
Journal of Research In Physical Chemistry \& Chemical Physics\/}, 221: |
658 |
|
|
361--376 (2007). |
659 |
|
|
|
660 |
|
|
\bibitem{Hu:2004lr} |
661 |
|
|
M.~Hu, H.~Petrova and G.~V. Hartland, Investigation of the properties of gold |
662 |
|
|
nanoparticles in aqueous solution at extremely high lattice temperatures. |
663 |
|
|
{\em Chem. Phys. Let.\/}, 391(4-6): 220--225 (Jun 2004). |
664 |
|
|
|
665 |
|
|
\bibitem{Wilson:2002uq} |
666 |
|
|
O.~Wilson, X.~Hu, D.~Cahill and P.~Braun, Colloidal metal particles as probes |
667 |
|
|
of nanoscale thermal transport in fluids. {\em Phys. Rev. B\/}, 66 (2002). |
668 |
|
|
|
669 |
|
|
\bibitem{VardemanC.F._jp051575r} |
670 |
|
|
C.~Vardeman, P.~Conforti, M.~Sprague and J.~Gezelter, Breathing mode dynamics |
671 |
chuckv |
3496 |
and elastic properties of gold nanoparticles. {\em J. Phys. Chem. B\/}, |
672 |
|
|
109(35): 16695--16699 (2005). |
673 |
chuckv |
3483 |
|
674 |
|
|
\bibitem{Massalski:1986rt} |
675 |
|
|
T.~B. Massalski, J.~L. Murray, L.~H. Bennett and H.~Baker, {\em Binary alloy |
676 |
|
|
phase diagrams\/}. American Society for Metals, Metals Park, Ohio (1986). |
677 |
|
|
|
678 |
|
|
\bibitem{Ma:2005fk} |
679 |
|
|
E.~Ma, Alloys created between immiscible elements. {\em Progress in Materials |
680 |
|
|
Science\/}, 50(4): 413--509 (2005). |
681 |
|
|
|
682 |
|
|
\bibitem{najafabadi:3144} |
683 |
|
|
R.~Najafabadi, D.~J. Srolovitz, E.~Ma and M.~Atzmon, Thermodynamic properties |
684 |
chuckv |
3496 |
of metastable ag-cu alloys. {\em J. Appl. Phys.\/}, 74(5): 3144--3149 (1993). |
685 |
chuckv |
3483 |
|
686 |
|
|
\bibitem{Malyavantham:2004cu} |
687 |
|
|
G.~Malyavantham, D.~T. O'Brien, M.~F. Becker, J.~W. Keto and D.~Kovar, Au-cu |
688 |
|
|
nanoparticles produced by laser ablation of mixtures of au and cu |
689 |
chuckv |
3496 |
microparticles. {\em J. Nanopart. Res.\/}, 6(6): 661 --664 (2004). |
690 |
chuckv |
3483 |
|
691 |
|
|
\bibitem{Kim:2003lv} |
692 |
|
|
M.~Kim, H.~Na, K.~C. Lee, E.~A. Yoo and M.~Lee, Preperation and |
693 |
|
|
characterization of au-ag and au-cu alloy nanoparticles in chloroform. {\em |
694 |
|
|
J. Mat. Chem\/}, 13(7): 1789--1792 (2003). |
695 |
|
|
|
696 |
|
|
\bibitem{De:1996ta} |
697 |
|
|
G.~De, M.~Gusso, L.~Tapfer, M.~Catalano, F.~Gonella, G.~Mattei, P.~Mazzoldi and |
698 |
|
|
G.~Battaglin, Annealing behavior of silver, copper, and silver--copper |
699 |
chuckv |
3496 |
nanoclusters in a silica matrix synthesized by the sol-gel technique. {\em J. |
700 |
|
|
Appl. Phys.\/}, 80(12): 6734--6739 (1996). |
701 |
chuckv |
3483 |
|
702 |
|
|
\bibitem{Magruder:1994rg} |
703 |
|
|
R.~H. Magruder, III, D.~H. Osborne, Jr. and R.~A. Zuhr, Non-linear optical |
704 |
chuckv |
3496 |
properties of nanometer dimension {A}g-{C}u particles in silica formed by |
705 |
|
|
sequential ion implantation. {\em J. Non-Cryst. Solids\/}, 176(2-3): 299 |
706 |
|
|
--303 (1994). |
707 |
chuckv |
3483 |
|
708 |
|
|
\bibitem{gonzalo:5163} |
709 |
|
|
J.~Gonzalo, D.~Babonneau, C.~N. Afonso and J.-P. Barnes, Optical response of |
710 |
chuckv |
3496 |
mixed ag-cu nanocrystals produced by pulsed laser deposition. {\em J. Appl. |
711 |
|
|
Phys.\/}, 96(9): 5163--5168 (2004). |
712 |
chuckv |
3483 |
|
713 |
|
|
\bibitem{HengleinA._jp992950g} |
714 |
|
|
A.~Henglein, Formation and absorption spectrum of copper nanoparticles from the |
715 |
chuckv |
3496 |
radiolytic reduction of {C}u({CN})2-. {\em J. Phys. Chem. B\/}, 104(6): |
716 |
|
|
1206--1211 (2000). |
717 |
chuckv |
3483 |
|
718 |
|
|
\bibitem{Kob:1999fk} |
719 |
|
|
W.~Kob, Computer simulations of supercooled liquids and glasses. {\em Journal |
720 |
|
|
of Physics: Condensed Matter\/}, 11(10): R85--R115 (1999). |
721 |
|
|
|
722 |
|
|
\bibitem{Steinhardt:1983mo} |
723 |
|
|
P.~J. Steinhardt, D.~R. Nelson and M.~Ronchetti, Bond-orientational order in |
724 |
|
|
liquids and glasses. {\em Phys. Rev. B\/}, 28(2): 784--804 (1983). |
725 |
|
|
|
726 |
|
|
\bibitem{Chen:2004ec} |
727 |
|
|
Y.~Chen, X.~Bian, J.~Zhang, Y.~Zhang and L.~Wang, Structure and dynamics of |
728 |
|
|
gold nanocluster under cooling conditions. {\em Modelling and Simulation in |
729 |
|
|
Materials Science and Engineering\/}, 12(3): 373--379 (2004). |
730 |
|
|
|
731 |
|
|
\bibitem{Cleveland:1997jb} |
732 |
|
|
C.~L. Cleveland, U.~Landman, T.~G. Schaaff, M.~N. Shafigullin, P.~W. Stephens |
733 |
|
|
and R.~L. Whetten, Structural evolution of smaller gold nanocrystals: The |
734 |
|
|
truncated decahedral motif. {\em Phys. Rev. Lett.\/}, 79: 1873--1876 (1997). |
735 |
|
|
|
736 |
|
|
\bibitem{Cleveland:1997gu} |
737 |
|
|
C.~L. Cleveland, U.~Landman, M.~N. Shafigullin, P.~W. Stephens and R.~L. |
738 |
|
|
Whetten, Structural evolution of larger gold clusters. {\em Z. Phys. D\/}, |
739 |
|
|
40: 503--508 (1997). |
740 |
|
|
|
741 |
|
|
\bibitem{Gafner:2004bg} |
742 |
|
|
Y.~Y. Gafner, S.~L. Gafner and P.~Entel, Formation of an icosahedral structure |
743 |
|
|
during crystallization of nickel nanoclusters. {\em Phys. Sol. State\/}, |
744 |
|
|
46(7): 1327--1330 (2004). |
745 |
|
|
|
746 |
|
|
\bibitem{Qi:2001nn} |
747 |
|
|
Y.~Qi, T.~Cagin, W.~L. Johnson and W.~A.~G. III, Melting and crystallization in |
748 |
chuckv |
3496 |
ni nanoclusters: The mesoscale regime. {\em J. Chem. Phys.\/}, 115(1): |
749 |
|
|
385--394 (2001). |
750 |
chuckv |
3483 |
|
751 |
|
|
\bibitem{Strandburg:1992qy} |
752 |
|
|
K.~J. Strandburg, {\em Bond-orientational order in condensed matter systems\/}. |
753 |
|
|
Springer-Verlag, New York (1992). |
754 |
|
|
|
755 |
|
|
\bibitem{Breaux:rz} |
756 |
|
|
G.~A. Breaux, B.~Cao and M.~F. Jarrold, Second-order phase transitions in |
757 |
|
|
amorphous gallium clusters. {\em J. Phys. Chem. B\/}, 10.1021/jp052887x |
758 |
|
|
(2005). |
759 |
|
|
|
760 |
|
|
\bibitem{Wang:2003fk} |
761 |
|
|
W.~Wang, P.~Wen, D.~Zhao, M.~Pan and R.~Wang, Relationship between glass |
762 |
|
|
transition temperature and debye temperature in bulk metallic glasses. {\em |
763 |
|
|
J. Mater. Res.\/}, 18: 2747--2751 (2003). |
764 |
|
|
|
765 |
|
|
\bibitem{Alcoutlabi:2005kx} |
766 |
|
|
M.~Alcoutlabi and G.~McKenna, Effects of confinement on material behaviour at |
767 |
|
|
the nanometre size scale. {\em J. Phys.: Condens. Matter\/}, 17: R461--R524 |
768 |
|
|
(2005). |
769 |
|
|
|
770 |
|
|
\bibitem{Jiang:2005lr} |
771 |
|
|
H.~Jiang, K.~sik Moon and C.~P. Wong, Synthesis of ag-cu alloy nanoparticles |
772 |
|
|
for lead-free interconnect materials. {\em Advanced Packaging Materials: |
773 |
|
|
Processes, Properties and Interfaces, 2005. Proceedings. International |
774 |
|
|
Symposium on\/}, pages 173--177 (2005). |
775 |
|
|
|
776 |
|
|
\bibitem{kotaidis:184702} |
777 |
|
|
V.~Kotaidis, C.~Dahmen, G.~von Plessen, F.~Springer and A.~Plech, Excitation of |
778 |
|
|
nanoscale vapor bubbles at the surface of gold nanoparticles in water. {\em |
779 |
chuckv |
3496 |
J. Chem. Phys.\/}, 124(18): 184702 (2006). |
780 |
chuckv |
3483 |
|
781 |
|
|
\bibitem{19521106} |
782 |
|
|
F.~C. Frank, Supercooling of liquids. {\em Proceedings of the Royal Society of |
783 |
|
|
London. Series A, Mathematical and Physical Sciences\/}, 215(1120): 43--46 |
784 |
|
|
(nov 1952). |
785 |
|
|
|
786 |
|
|
\bibitem{19871127} |
787 |
|
|
P.~J. Steinhardt, Icosahedral solids: A new phase of matter? {\em Science\/}, |
788 |
|
|
238(4831): 1242--1247 (nov 1987). |
789 |
|
|
|
790 |
|
|
\bibitem{HOARE:1976fk} |
791 |
|
|
M.~HOARE, Stability and local order in simple amorphous packings. {\em Annals |
792 |
|
|
of the New York Academy of Sciences\/}, 279: 186--207 (1976). |
793 |
|
|
|
794 |
|
|
\bibitem{PhysRevLett.60.2295} |
795 |
|
|
H.~J\'onsson and H.~C. Andersen, Icosahedral ordering in the lennard-jones |
796 |
|
|
liquid and glass. {\em Phys. Rev. Lett.\/}, 60(22): 2295--2298 (May 1988). |
797 |
|
|
|
798 |
|
|
\bibitem{PhysRevLett.89.275502} |
799 |
|
|
H.-S. Nam, N.~M. Hwang, B.~D. Yu and J.-K. Yoon, Formation of an icosahedral |
800 |
|
|
structure during the freezing of gold nanoclusters: Surface-induced |
801 |
|
|
mechanism. {\em Phys. Rev. Lett.\/}, 89(27): 275502 (Dec 2002). |
802 |
|
|
|
803 |
|
|
\bibitem{Waal:1995lr} |
804 |
|
|
B.~W. van~de Waal, On the origin of second-peak splitting in the static |
805 |
chuckv |
3496 |
structure factor of metallic glasses. {\em J Non-Cryst. Solids\/}, 189(1-2): |
806 |
|
|
118--128 (1995). |
807 |
chuckv |
3483 |
|
808 |
|
|
\bibitem{HoneycuttJ.Dana_j100303a014} |
809 |
|
|
J.~D. Honeycutt and H.~C. Andersen, Molecular dynamics study of melting and |
810 |
chuckv |
3496 |
freezing of small lennard-jones clusters. {\em J. Phys. Chem.\/}, 91(19): |
811 |
|
|
4950--4963 (1987). |
812 |
chuckv |
3483 |
|
813 |
chuckv |
3496 |
\bibitem{hsu:4974} |
814 |
|
|
C.~S. Hsu and A.~Rahman, Interaction potentials and their effect on crystal |
815 |
|
|
nucleation and symmetry. {\em J. Chem. Phys.\/}, 71(12): 4974--4986 (1979). |
816 |
|
|
|
817 |
chuckv |
3483 |
\bibitem{Iwamatsu:2007lr} |
818 |
|
|
M.~Iwamatsu, Icosahedral binary clusters of glass-forming lennard-jones binary |
819 |
chuckv |
3496 |
alloy. {\em Mat. Sci. Eng. A\/}, 449-451: 975--978 (2007). |
820 |
chuckv |
3483 |
|
821 |
|
|
\bibitem{nose:1803} |
822 |
|
|
S.~Nose and F.~Yonezawa, Isothermal--isobaric computer simulations of melting |
823 |
chuckv |
3496 |
and crystallization of a lennard-jones system. {\em J. Chem. Phys.\/}, 84(3): |
824 |
|
|
1803--1814 (1986). |
825 |
chuckv |
3483 |
|
826 |
|
|
\bibitem{duijneveldt:4655} |
827 |
|
|
J.~S. van Duijneveldt and D.~Frenkel, Computer simulation study of free energy |
828 |
chuckv |
3496 |
barriers in crystal nucleation. {\em J. Chem. Phys.\/}, 96(6): 4655--4668 |
829 |
|
|
(1992). |
830 |
chuckv |
3483 |
|
831 |
|
|
\bibitem{Zhu:1997lr} |
832 |
|
|
L.~Zhu and A.~E. DePristo, Microstructures of bimetallic clusters: Bond order |
833 |
chuckv |
3496 |
metal simulator for disordered alloys. {\em J. Catal.\/}, 167(2): 400--407 |
834 |
|
|
(1997). |
835 |
chuckv |
3483 |
|
836 |
chuckv |
3496 |
\bibitem{HuangS.-P._jp0204206} |
837 |
|
|
S.-P. Huang and P.~Balbuena, Melting of bimetallic {C}u-{N}i nanoclusters. {\em |
838 |
|
|
J. Phys. Chem. B\/}, 106(29): 7225--7236 (2002). |
839 |
|
|
|
840 |
chuckv |
3483 |
\bibitem{MainardiD.S._la0014306} |
841 |
|
|
D.~Mainardi and P.~Balbuena, Monte carlo simulation of {C}u-{N}i nanoclusters: |
842 |
|
|
Surface segregation studies. {\em Langmuir\/}, 17(6): 2047--2050 (2001). |
843 |
|
|
|
844 |
|
|
\bibitem{Ramirez-Caballero:2006lr} |
845 |
|
|
G.~E. Ramirez~Caballero and P.~B. Balbuena, Surface segregation phenomena in |
846 |
chuckv |
3496 |
{P}t{P}d nanoparticles: dependence on nanocluster size. {\em Mol. Sim.\/}, |
847 |
|
|
32(3/4): 297--303 (2006). |
848 |
chuckv |
3483 |
|
849 |
chuckv |
3496 |
\bibitem{0953-8984-18-39-037} |
850 |
|
|
S.~E. Baltazar, A.~H. Romero, J.~L. Rodr\'{i}guez-L\'{o}pez and |
851 |
|
|
R.~Marto\ň\'{a}k, Finite single wall capped carbon nanotubes under |
852 |
|
|
hydrostatic pressure. {\em J. Phys.: Condens. Matter\/}, 18(39): 9119--9128 |
853 |
|
|
(2006). |
854 |
|
|
|
855 |
|
|
\bibitem{Baltazar:2006lr} |
856 |
|
|
S.~E. Baltazar, A.~H. Romero, J.~L. Rodriguez-Lopez, H.~Terrones and |
857 |
|
|
R.~Martonak, Assessment of isobaric-isothermal (npt) simulations for finite |
858 |
|
|
systems. {\em Comp. Mat. Sci.\/}, 37(4): 526--536 (2006). |
859 |
|
|
|
860 |
|
|
\bibitem{calvo:125414} |
861 |
|
|
F.~Calvo and J.~P.~K. Doye, Pressure effects on the structure of nanoclusters. |
862 |
|
|
{\em Phys. Rev. B\/}, 69(12): 125414 (2004). |
863 |
|
|
|
864 |
|
|
\bibitem{Kohanoff:2005} |
865 |
|
|
J.~Kohanoff, A.~Caro and M.~Finnis, An isothermal-isobaric langevin thermostat |
866 |
|
|
for simulating nanoparticles under pressure: Application to {A}u clusters. |
867 |
|
|
{\em Chem. Phys. Chem.\/}, 6(9): 1848 -- 1852 (2005). |
868 |
|
|
|
869 |
|
|
\bibitem{0953-8984-14-26-101} |
870 |
|
|
D.~Y. Sun and X.~G. Gong, A new constant-pressure molecular dynamics method for |
871 |
|
|
finite systems. {\em J. Phys.: Condens. Matter\/}, 14(26): L487--L493 (2002). |
872 |
|
|
|
873 |
|
|
\bibitem{SpohrE._j100353a043} |
874 |
|
|
E.~Spohr, Computer simulation of the water/platinum interface. {\em J. Phys. |
875 |
|
|
Chem.\/}, 93(16): 6171--6180 (1989). |
876 |
|
|
|
877 |
|
|
\bibitem{Spohr:1995lr} |
878 |
|
|
E.~Spohr, Ion adsorption on metal surfaces. the role of water-metal |
879 |
|
|
interactions. {\em J. Mol. Liq.\/}, 64(1-2): 91--100 (1995). |
880 |
|
|
|
881 |
|
|
\bibitem{DouY._jp003913o} |
882 |
|
|
Y.~Dou, L.~Zhigilei, N.~Winograd and B.~Garrison, Explosive boiling of water |
883 |
|
|
films adjacent to heated surfaces: A microscopic description. {\em J. Phys. |
884 |
|
|
Chem. A\/}, 105(12): 2748--2755 (2001). |
885 |
|
|
|
886 |
|
|
\bibitem{Meng:2004p151} |
887 |
|
|
S.~Meng, E.~Wang and S.~Gao, Water adsorption on metal surfaces: A general |
888 |
|
|
picture from density functional theory studies. {\em Phys. Rev. B\/}, 69: |
889 |
|
|
195404 (Jan 2004). |
890 |
|
|
|
891 |
|
|
\bibitem{Meng:2003p289} |
892 |
|
|
S.~Meng, E.~Wang and S.~Gao, A molecular picture of hydrophilic and hydrophobic |
893 |
|
|
interactions from ab initio density functional theory calculations. {\em J. |
894 |
|
|
Chem. Phys.\/}, 119: 7617--7620 (Jan 2003). |
895 |
|
|
|
896 |
|
|
\bibitem{liu96:new_model} |
897 |
|
|
Y.~Liu and T.~Ichiye, Soft sticky dipole potential for liquid water: a new |
898 |
|
|
model. {\em J. Phys. Chem.\/}, 100: 2723--2730 (1996). |
899 |
|
|
|
900 |
|
|
\bibitem{Bratko85} |
901 |
|
|
D.~Bratko, L.~Blum and A.~Luzar, A simple model for the intermolecular |
902 |
|
|
potential of water. {\em J. Chem. Phys.\/}, 83(12): 6367--6370 (1985). |
903 |
|
|
|
904 |
|
|
\bibitem{Bratko95} |
905 |
|
|
L.~Blum, F.~Vericat and D.~Bratko, Towards an analytical model of water: The |
906 |
|
|
octupolar model. {\em J. Phys. Chem.\/}, 102(3): 1461--1462 (1995). |
907 |
|
|
|
908 |
|
|
\bibitem{fennell04} |
909 |
|
|
C.~J. Fennell and J.~D. Gezelter, On the structural and transport properties of |
910 |
|
|
the soft sticky dipole(ssd) and related single point water models. {\em J. |
911 |
|
|
Chem. Phys.\/}, 120(19): 9175--9184 (2004). |
912 |
|
|
|
913 |
|
|
\bibitem{Slater} |
914 |
|
|
J.~C. Slater, {\em Quantum Theory of Molecules and Solids Vol. 4: The |
915 |
|
|
Self-Consistent Field for Molecules and Solids\/}. McGraw-Hill, New York |
916 |
|
|
(1974). |
917 |
|
|
|
918 |
|
|
\bibitem{Perdew1991} |
919 |
|
|
J.~P. Perdew, {\em Unified Theory of Exchange and Correlation Beyond the Local |
920 |
|
|
Density Approximation\/}, page~11. Electronic Structure of Solids, Akademie |
921 |
|
|
Verlag, Berlin (1991). |
922 |
|
|
|
923 |
|
|
\bibitem{PERDEW:1992xi} |
924 |
|
|
J.~Perdew, J.~Chevary, S.~Vosko, K.~Jackson, P.~MR, D.~Singh and C.~Fiolhais, |
925 |
|
|
Atoms, molecules, solids, and surfaces - applications of the generalized |
926 |
|
|
gradient approximation for exchange and correlation (1992), Physical Review |
927 |
|
|
B. |
928 |
|
|
|
929 |
|
|
\bibitem{HAY:1985xt} |
930 |
|
|
P.~Hay and W.~Wadt, Abinitio effective core potentials for molecular |
931 |
|
|
calculations - potentials for k to au including the outermost core orbitals. |
932 |
|
|
{\em J. Chem. Phys.\/}, 82: 299--310 (1985). |
933 |
|
|
|
934 |
|
|
\bibitem{LACV3P} |
935 |
|
|
The lacv3p basis set is a triple-zeta contraction of the lacvp basis set |
936 |
|
|
developed and tested at schr{\"o}dinger, inc. |
937 |
|
|
|
938 |
|
|
\bibitem{MCLEAN:1980xi} |
939 |
|
|
A.~Mclean and G.~Chandler, Contracted gaussian-basis sets for molecular |
940 |
|
|
calculations .1. 2nd row atoms, z=11-18. {\em J. Chem. Phys.\/}, 72: |
941 |
|
|
5639--5648 (1980). |
942 |
|
|
|
943 |
|
|
\bibitem{KRISHNAN:1980aw} |
944 |
|
|
R.~Krishnan, B.~JS, R.~Seeger and J.~Pople, Self-consistent molecular-orbital |
945 |
|
|
methods .20. basis set for correlated wave-functions. {\em J. Chem. Phys.\/}, |
946 |
|
|
72: 650--654 (1980). |
947 |
|
|
|
948 |
|
|
\bibitem{CLARK:1983sb} |
949 |
|
|
T.~Clark, J.~Chandrasekhar, G.~Spitznagel and P.~Schleyer, Efficient diffuse |
950 |
|
|
function-augmented basis-sets for anion calculations .3. the 3-21+g basis set |
951 |
|
|
for 1st-row elements, li-f. {\em J. Comp. Chem.\/}, 4: 294--301 (1983). |
952 |
|
|
|
953 |
|
|
\bibitem{FRISCH:1984dp} |
954 |
|
|
M.~Frisch, J.~Pople and J.~Binkley, Self-consistent molecular-orbital methods |
955 |
|
|
.25. supplementary functions for gaussian-basis sets. {\em J. Chem. Phys.\/}, |
956 |
|
|
80: 3265--3269 (1984). |
957 |
|
|
|
958 |
|
|
\bibitem{Kresse:1996zm} |
959 |
|
|
G.~Kresse and J.~Furthm{\"u}ller, Efficiency of ab-initio total energy |
960 |
|
|
calculations for metals and semiconductors using a plane-wave basis set. {\em |
961 |
|
|
Computational Materials Science\/}, 6(1): 15--50 (1996). |
962 |
|
|
|
963 |
|
|
\bibitem{PhysRevB.50.17953} |
964 |
|
|
P.~E. Bl\"ochl, Projector augmented-wave method. {\em Phys. Rev. B\/}, 50(24): |
965 |
|
|
17953--17979 (Dec 1994). |
966 |
|
|
|
967 |
|
|
\bibitem{PhysRevB.59.1758} |
968 |
|
|
G.~Kresse and D.~Joubert, From ultrasoft pseudopotentials to the projector |
969 |
|
|
augmented-wave method. {\em Phys. Rev. B\/}, 59(3): 1758--1775 (Jan 1999). |
970 |
|
|
|
971 |
|
|
\bibitem{PhysRevB.45.13244} |
972 |
|
|
J.~P. Perdew and Y.~Wang, Accurate and simple analytic representation of the |
973 |
|
|
electron-gas correlation energy. {\em Phys. Rev. B\/}, 45(23): 13244--13249 |
974 |
|
|
(Jun 1992). |
975 |
|
|
|
976 |
|
|
\bibitem{PhysRevB.46.6671} |
977 |
|
|
J.~P. Perdew, J.~A. Chevary, S.~H. Vosko, K.~A. Jackson, M.~R. Pederson, D.~J. |
978 |
|
|
Singh and C.~Fiolhais, Atoms, molecules, solids, and surfaces: Applications |
979 |
|
|
of the generalized gradient approximation for exchange and correlation. {\em |
980 |
|
|
Phys. Rev. B\/}, 46(11): 6671--6687 (Sep 1992). |
981 |
|
|
|
982 |
|
|
\bibitem{PhysRevB.13.5188} |
983 |
|
|
H.~J. Monkhorst and J.~D. Pack, Special points for brillouin-zone integrations. |
984 |
|
|
{\em Phys. Rev. B\/}, 13(12): 5188--5192 (Jun 1976). |
985 |
|
|
|
986 |
chuckv |
3483 |
\end{thebibliography} |