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@article{Medasani:2007uq, |
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Abstract = {We employ first-principles and empirical computational methods to study the surface energy and surface stress of silver nanoparticles. The structures, cohesive energies, and lattice contractions of spherical Ag nanoclusters in the size range 0.5-5.5 nm are analyzed using two different theoretical approaches: an ab initio density functional pseudopotential technique combined with the generalized gradient approximation and the embedded atom method. The surface energies and stresses obtained via the embedded atom method are found to be in good agreement with those predicted by the gradient-corrected ab initio density functional formalism. We estimate the surface energy of Ag nanoclusters to be in the range of 1.0-2.2 J/m(2). Our values are close to the bulk surface energy of silver, but are significantly lower than the recently reported value of 7.2 J/m(2) for free Ag nanoparticles derived from the Kelvin equation.}, |
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Author = {Medasani, Bharat and Park, Young Ho and Vasiliev, Igor}, |
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Date-Added = {2007-10-11 14:39:46 -0400}, |
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Date-Modified = {2007-10-11 14:40:50 -0400}, |
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Doi = {ARTN 235436}, |
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Journal = {Physical Review B}, |
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Local-Url = {file://localhost/Users/charles/Documents/Papers/PhysRevB_75_235436.pdf}, |
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Title = {Theoretical study of the surface energy, stress, and lattice contraction of silver nanoparticles}, |
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Volume = {75}, |
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Year = {2007}} |
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@article{Wang:2005qy, |
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Abstract = {The surface structures of cubo-octahedral Pt-Mo nanoparticles have been investigated using the Monte Carlo method and modified embedded atom method potentials that we developed for Pt-Mo alloys. The cubo-octahedral Pt-Mo nanoparticles are constructed with disordered fcc configurations, with sizes from 2.5 to 5.0 nm, and with Pt concentrations from 60 to 90 atom \%. The equilibrium Pt-Mo nanoparticle configurations were generated through Monte Carlo simulations allowing both atomic displacements and element exchanges at 600 K. We predict that the Pt atoms weakly segregate to the surfaces of such nanoparticles. The Pt concentrations in the surface are calculated to be 5-14 atom \% higher than the Pt concentrations of the nanoparticles. Moreover, the Pt atoms preferentially segregate to the facet sites of the surface, while the Pt and Mo atoms tend to alternate along the edges and vertexes of these nanoparticles. We found that decreasing the size or increasing the Pt concentration leads to higher Pt concentrations but fewer Pt-Mo pairs in the Pt-Mo nanoparticle surfaces.}, |
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Author = {Wang, GF and Van Hove, MA and Ross, PN and Baskes, MI}, |
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Date-Added = {2007-10-11 14:37:12 -0400}, |
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Date-Modified = {2007-10-11 14:37:14 -0400}, |
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Doi = {DOI 10.1021/jp050116n}, |
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Journal = {Journal of Physical Chemistry B}, |
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Pages = {11683-11692}, |
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Title = {Surface structures of cubo-octahedral Pt-Mo catalyst nanoparticles from Monte Carlo simulations}, |
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Volume = {109}, |
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Year = {2005}} |
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@article{Chui:2003fk, |
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Abstract = {Molecular dynamics simulations of a platinum nanocluster consisting 250 atoms were performed at different temperatures between 70 K and 298 K. The semi-empirical, many-body Sutton-Chen (SC) potential was used to model the interatomic interaction in the metallic system. Regions of core or bulk-like atoms and surface atoms can be defined from analyses of structures, atomic coordination, and the local density function of atoms as defined in the SC potential. The core atoms in the nanoparticle behave as bulk-like metal atoms with a predominant face centered cubic (fcc) packing. The interface between surface atoms and core atoms is marked by a peak in the local density function and corresponds to near surface atoms. The near surface atoms and surface atoms prefer a hexagonal closed packing (hcp). The temperature and size effects on structures of the nanoparticle and the dynamics of the surface region and the core region are discussed.}, |
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Author = {Chui, YH and Chan, KY}, |
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Date-Added = {2007-10-11 14:34:06 -0400}, |
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Date-Modified = {2007-10-11 14:34:09 -0400}, |
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Doi = {DOI 10.1039/b302122j}, |
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Journal = {Physical Chemistry Chemical Physics}, |
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Pages = {2869-2874}, |
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Title = {Analyses of surface and core atoms in a platinum nanoparticle}, |
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Volume = {5}, |
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Year = {2003}} |
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@article{Sankaranarayanan:2005lr, |
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Abstract = {Bimetallic nanoclusters are of interest because of their utility in catalysis and sensors, The thermal characteristics of bimetallic Pt-Pd nanoclusters of different sizes and compositions were investigated through molecular dynamics simulations using quantum Sutton-Chen (QSC) many-body potentials, Monte Carlo simulations employing the bond order simulation model were used to generate minimum energy configurations, which were utilized as the starting point for molecular dynamics simulations. The calculated initial configurations of the Pt-Pd system consisted of surface segregated Pd atoms and a Pt-rich core, Melting characteristics were studied by following the changes in potential energy and heat capacity as functions of temperature, Structural changes accompanying the thermal evolution were studied by the bond order parameter method. The Pt-Pd clusters exhibited a two-stage melting: surface melting of the external Pd atoms followed by homogeneous melting of the Pt core. These transitions were found to depend on the composition and size of the nanocluster. Melting temperatures of the nanoclusters were found to be much lower than those of bulk Pt and Pd. Bulk melting temperatures of Pd and Pt simulated using periodic boundary conditions compare well with experimental values, thus providing justification for the use of QSC potentials in these simulations. Deformation parameters were calculated to characterize the structural evolution resulting from diffusion of Pd and Pt atoms, The results indicate that in Pd-Pt clusters, Pd atoms prefer to remain at the surface even after melting. In addition, Pt also tends to diffuse to the surface after melting due to reduction of its surface energy with temperature. This mixing pattern is different from those reported in some of the earlier Studies on melting of bimetallics.}, |
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Author = {Sankaranarayanan, SKRS and Bhethanabotla, VR and Joseph, B}, |
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Date-Added = {2007-10-11 14:32:02 -0400}, |
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Date-Modified = {2007-10-11 14:32:04 -0400}, |
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Doi = {ARTN 195415}, |
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Journal = {Physical Review B}, |
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Title = {Molecular dynamics simulation study of the melting of Pd-Pt nanoclusters}, |
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Volume = {71}, |
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Year = {2005}} |
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@article{Hu:2004lr, |
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Author = {Hu, M. and Petrova, H. and Hartland, G. V.}, |
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Date = {JUN 21}, |
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<key>group name</key> |
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<string>Pair Analysis</string> |
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<key>keys</key> |
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<string>Miracle:2006qy,Iwamatsu:2007lr,HoneycuttJ.Dana_j100303a014,PhysRevLett.60.2295</string> |
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<string>PhysRevLett.60.2295,Iwamatsu:2007lr,HoneycuttJ.Dana_j100303a014,Miracle:2006qy</string> |
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</dict> |
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<key>group name</key> |
