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pubmed-article:21370241rdf:typepubmed:Citationlld:pubmed
pubmed-article:21370241lifeskim:mentionsumls-concept:C1704332lld:lifeskim
pubmed-article:21370241lifeskim:mentionsumls-concept:C1450054lld:lifeskim
pubmed-article:21370241lifeskim:mentionsumls-concept:C2349184lld:lifeskim
pubmed-article:21370241pubmed:issue8lld:pubmed
pubmed-article:21370241pubmed:dateCreated2011-4-7lld:pubmed
pubmed-article:21370241pubmed:abstractTextAtomic force fields for simulating copper, silver, and gold clusters and nanoparticles are developed. Potential energy functions are obtained for both monatomic and binary metallic systems using an embedded atom method. Many cluster configurations of varying size and shape are used to constrain the parametrization for each system. Binding energies for these training clusters were computed using density functional theory (DFT) with the Perdew-Wang exchange-correlation functional in the generalized gradients approximation. Extensive testing shows that the many-body potentials are able to reproduce the DFT energies for most of the structures that were included in the training set. The force fields were used to calculate surface energies, bulk structures, and thermodynamic properties. The results are in good agreement with the DFT values and consistent with the available experimental data.lld:pubmed
pubmed-article:21370241pubmed:languageenglld:pubmed
pubmed-article:21370241pubmed:journalhttp://linkedlifedata.com/r...lld:pubmed
pubmed-article:21370241pubmed:statusPubMed-not-MEDLINElld:pubmed
pubmed-article:21370241pubmed:monthJunlld:pubmed
pubmed-article:21370241pubmed:issn1096-987Xlld:pubmed
pubmed-article:21370241pubmed:authorpubmed-author:LiangChenClld:pubmed
pubmed-article:21370241pubmed:authorpubmed-author:HanBoBlld:pubmed
pubmed-article:21370241pubmed:authorpubmed-author:ZhouChenggang...lld:pubmed
pubmed-article:21370241pubmed:authorpubmed-author:ChengHansongHlld:pubmed
pubmed-article:21370241pubmed:authorpubmed-author:ForreyRobert...lld:pubmed
pubmed-article:21370241pubmed:authorpubmed-author:WuJinpingJlld:pubmed
pubmed-article:21370241pubmed:authorpubmed-author:ZhangQingfanQlld:pubmed
pubmed-article:21370241pubmed:authorpubmed-author:LegenskiNicol...lld:pubmed
pubmed-article:21370241pubmed:copyrightInfoCopyright © 2011 Wiley Periodicals, Inc.lld:pubmed
pubmed-article:21370241pubmed:issnTypeElectroniclld:pubmed
pubmed-article:21370241pubmed:volume32lld:pubmed
pubmed-article:21370241pubmed:ownerNLMlld:pubmed
pubmed-article:21370241pubmed:authorsCompleteYlld:pubmed
pubmed-article:21370241pubmed:pagination1711-20lld:pubmed
pubmed-article:21370241pubmed:year2011lld:pubmed
pubmed-article:21370241pubmed:articleTitleForce fields for metallic clusters and nanoparticles.lld:pubmed
pubmed-article:21370241pubmed:affiliationDepartment of Physics, Penn State University, Berks Campus, Reading, Pennsylvania 19610-6009, USA.lld:pubmed
pubmed-article:21370241pubmed:publicationTypeJournal Articlelld:pubmed