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@string{ss = {Surf. Sci.}} |
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Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.59.1758}} |
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Doi = {10.1103/PhysRevB.50.17953}, |
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176 |
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177 |
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Pages = {17953--17979}, |
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Publisher = {American Physical Society}, |
179 |
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Title = {Projector augmented-wave method}, |
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Journal = {J. Chem. Phys.}, |
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Title = {Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics}, |
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Journal = {Journal of Computational Chemistry}, |
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Keywords = {OOPSE, molecular dynamics}, |
234 |
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Number = {3}, |
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Pages = {252--271}, |
236 |
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Publisher = {Wiley Subscription Services, Inc., A Wiley Company}, |
237 |
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Title = {OOPSE: An object-oriented parallel simulation engine for molecular dynamics}, |
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Author = {Monkhorst, Hendrik J. and Pack, James D.}, |
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Date-Modified = {2012-12-13 20:32:44 +0000}, |
311 |
+ |
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312 |
+ |
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313 |
+ |
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314 |
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Pages = {8408}, |
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Title = {Influence of Dipole-Dipole Interactions on Coverage-Dependent Adsorption: CO and NO on Pt(111)}, |
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322 |
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Date-Modified = {2012-12-13 20:24:28 +0000}, |
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Journal = {Phys. Rev. B}, |
324 |
+ |
Keywords = {CO}, |
325 |
+ |
Month = {April}, |
326 |
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Pages = {161401}, |
327 |
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Title = {First-principles extrapolation method for accurate CO adsorption energies on metal surfaces}, |
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Date-Modified = {2012-12-13 20:07:35 +0000}, |
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Journal = {J. Phys. Chem. A}, |
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Keywords = {DFT CO Electric Fields}, |
337 |
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Title = {A Periodic Density Functional Theory Analysis of CO Chemisorption on Pt(111) in the Presence of Uniform Electric Fields}, |
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343 |
+ |
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+ |
@article{Ertl:1977, |
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Author = {G. Ertl and M. Neumann and K.M. Streit}, |
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Date-Added = {2012-12-13 20:00:24 +0000}, |
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Date-Modified = {2012-12-13 20:01:14 +0000}, |
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Journal = {Surface Science}, |
349 |
+ |
Keywords = {CO Pt(111)}, |
350 |
+ |
Month = {January}, |
351 |
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Pages = {393}, |
352 |
+ |
Title = {Chemisorption of CO on the Pt(111) Surface}, |
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355 |
+ |
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356 |
+ |
|
357 |
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@article{Hopster:1978, |
358 |
+ |
Author = {H. Hopster and H. Ibach}, |
359 |
+ |
Date-Added = {2012-12-13 19:51:30 +0000}, |
360 |
+ |
Date-Modified = {2012-12-13 19:53:17 +0000}, |
361 |
+ |
Journal = {Surface Science}, |
362 |
+ |
Keywords = {EELS CO Pt}, |
363 |
+ |
Month = {April}, |
364 |
+ |
Pages = {109}, |
365 |
+ |
Title = {Adsorption of CO on Pt(111) and Pt 6(111) X (111) Studied by High Resolution Electron Energy Loss Spectroscopy and Thermal Desorption Spectroscopy}, |
366 |
+ |
Volume = {77}, |
367 |
+ |
Year = {1978}, |
368 |
+ |
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369 |
+ |
|
370 |
+ |
@article{Pons:1986, |
371 |
+ |
Author = {C. Korzeniewski and S. Pons and P. P. Schmidt and M. W. Severson}, |
372 |
+ |
Date-Added = {2012-12-13 18:56:39 +0000}, |
373 |
+ |
Date-Modified = {2012-12-13 18:58:47 +0000}, |
374 |
+ |
Journal = {J. Chem. Phys.}, |
375 |
+ |
Keywords = {CO parameters}, |
376 |
+ |
Month = {June}, |
377 |
+ |
Pages = {4153}, |
378 |
+ |
Title = {A theoretical analysis of the vibrational spectrum of carbon monoxide on platinum metal electrodes}, |
379 |
+ |
Volume = {85}, |
380 |
+ |
Year = {1986}} |
381 |
+ |
|
382 |
+ |
@article{QuadrupoleCOCalc, |
383 |
+ |
Author = {A. Rizzo and S. Coriani and A. Halkier and C. H{\"a}ttig}, |
384 |
+ |
Date-Added = {2012-12-13 17:53:33 +0000}, |
385 |
+ |
Date-Modified = {2012-12-13 18:59:05 +0000}, |
386 |
+ |
Journal = {J. Chem. Phys.}, |
387 |
+ |
Keywords = {Quadrupole; Ab initio}, |
388 |
+ |
Month = {May}, |
389 |
+ |
Pages = {3077}, |
390 |
+ |
Title = {Ab initio study of the electric-field-gradient-indeuced birefringence of a polar molecule: CO}, |
391 |
+ |
Volume = {113}, |
392 |
+ |
Year = {2000}} |
393 |
+ |
|
394 |
+ |
@article{QuadrupoleCO, |
395 |
+ |
Author = {N. Chetty and V.~W. Couling}, |
396 |
+ |
Date-Added = {2012-12-12 21:36:59 +0000}, |
397 |
+ |
Date-Modified = {2012-12-12 21:38:48 +0000}, |
398 |
+ |
Journal = {J. Chem. Phys.}, |
399 |
+ |
Keywords = {CO; Quadrupole}, |
400 |
+ |
Month = {April}, |
401 |
+ |
Pages = {164307}, |
402 |
+ |
Title = {Measurement of the electric quadrupole moment of CO}, |
403 |
+ |
Volume = {134}, |
404 |
+ |
Year = {2011}} |
405 |
+ |
|
406 |
|
@article{Tao:2010, |
407 |
|
Abstract = {Stepped single-crystal surfaces are viewed as models of real catalysts, which consist of small metal particles exposing a large number of low-coordination sites. We found that stepped platinum (Pt) surfaces can undergo extensive and reversible restructuring when exposed to carbon monoxide (CO) at pressures above 0.1 torr. Scanning tunneling microscopy and photoelectron spectroscopy studies under gaseous environments near ambient pressure at room temperature revealed that as the CO surface coverage approaches 100%, the originally flat terraces of (557) and (332) oriented Pt crystals break up into nanometer-sized clusters and revert to the initial morphology after pumping out the CO gas. Density functional theory calculations provide a rationale for the observations whereby the creation of increased concentrations of low-coordination Pt edge sites in the formed nanoclusters relieves the strong CO-CO repulsion in the highly compressed adsorbate film. This restructuring phenomenon has important implications for heterogeneous catalytic reactions.}, |
408 |
|
Author = {Tao, Feng and Dag, Sefa and Wang, Lin-Wang and Liu, Zhi and Butcher, Derek R. and Bluhm, Hendrik and Salmeron, Miquel and Somorjai, Gabor A.}, |
1224 |
|
Z8 = {58}, |
1225 |
|
Z9 = {3909}, |
1226 |
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Zb = {17}, |
1227 |
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1228 |
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Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.49.14251}} |
1229 |
|
|
1230 |
|
@article{doi:10.1126/science.1182122, |
1290 |
|
Title = {Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys}, |
1291 |
|
Volume = {33}, |
1292 |
|
Year = {1986}, |
1293 |
< |
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1294 |
|
|
1295 |
|
@article{doi:10.1021/jp0665729, |
1296 |
|
Author = {Yim, Wai-Leung and Nowitzki, Tobias and Necke, Mandus and Schnars, Hanno and Nickut, Patricia and Biener, J{\"u}rgen and Biener, Monika M. and Zielasek, Volkmar and Al-Shamery, Katharina and Kl{\"u}ner, Thorsten and B{\"a}umer, Marcus}, |
1335 |
|
Year = {1997}, |
1336 |
|
Bdsk-File-1 = {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}} |
1337 |
|
|
1338 |
< |
@article{doi:10.1021/jp002302t, |
1338 |
> |
@article{Feibelman:2001, |
1339 |
|
Abstract = {Notwithstanding half a dozen theoretical publications, well-converged density- functional calculations, whether based on a local-density or generalized-gradient exchange-correlation potential, whether all-electron or employing pseudopotentials, underestimate CO's preference for low-coordination binding sites on Pt(111) and vicinals to it. For example, they imply that CO should prefer hollow- to atop-site adsorption on Pt(111), in apparent contradiction to a host of low-temperature experimental studies.}, |
1340 |
|
Author = {P. J. Feibelman and et al.}, |
1341 |
|
Date-Added = {2012-08-30 20:46:42 +0000}, |
1342 |
< |
Date-Modified = {2012-10-04 22:21:14 +0000}, |
1342 |
> |
Date-Modified = {2012-12-13 20:08:45 +0000}, |
1343 |
|
Journal = {J. Phys. Chem. B}, |
1344 |
|
Keywords = {CO and Platinum}, |
1345 |
|
Pages = {4018-4025}, |
1348 |
|
Year = {2001}, |
1349 |
|
Bdsk-File-1 = {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}} |
1350 |
|
|
1351 |
< |
@article{Kelemen, |
1351 |
> |
@article{Kelemen:1979, |
1352 |
|
Abstract = {The desorption of CO from clean Pt(lll) and (loo), and from the same surfaces with par- tial overlayers of sulfur, was studied by Thermal Desorption Spectroscopy. The method of desorption rate isotherms was employed for data analysis. The desorption of CO from the (Ill) surface and both surfaces with ordered sulfur overlayers can be described as a first order process with coverage dependent activation energies. The desorption of CO from the clean Pt(100) surface is complicated by the dynamic interaction of the molecule with a thermally activated change of platinum surface structure. On both platinum faces surface sulfur decreases the initial binding energy of CO. As the CO concentration increases, its binding energy decreases very rapidly. This is due to a repulsive interaction which exists between co-adsorbed species.}, |
1353 |
|
Author = {S.R. Kelemen and T.E. Fischer and J.A. Schwarz}, |
1354 |
|
Date-Added = {2012-08-30 19:49:26 +0000}, |
1355 |
< |
Date-Modified = {2012-08-30 21:52:56 +0000}, |
1355 |
> |
Date-Modified = {2012-12-13 20:03:25 +0000}, |
1356 |
|
Journal = {Surface Science}, |
1357 |
|
Keywords = {Platinum and CO}, |
1358 |
|
Pages = {440-450}, |