Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters?
Several levels of theory, including both Gaussian-based and plane wave density functional theory (DFT), second-order perturbation theory (MP2), and coupled cluster methods (CCSD(T)), are employed to study Au and Au clusters. All methods predict that the lowest energy isomer of Au is planar. For Au,...
| Publicado en: | Journal of the American Chemical Society Vol. 127; no. 3; pp. 1049 - 1053 |
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| Autores principales: | , , , , , , , , |
| Formato: | Artículo |
| Publicado: |
American Chemical Society
1/26/2005
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=16053075&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 16053075 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 1/26/2005 vid: 127 iid: 3 pid: 997 pub: American Chemical Society artinfo: ui: 16053075 10.1021/ja040197l ppf: 1049 ppct: 4 formats: tig: atl: Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters? aug: au: Olson, Ryan M. Varganov, Sergey Gordon, Mark S. Metiu, Horia Chretien, Steeve Piecuch, Piotr Kowalski, Karol Kucharski, Stanislaw A. Musial, Monika affil: Iowa State University. University of California-Santa Barbara. Michigan State University. Department of Physics and Astronomy, Michigan State University, East Lansing, MI 48824, USA. University of Silesia. su: Gold Density functionals Perturbation theory Nuclear isomers Nuclides Functional analysis sug: subj: Gold Density functionals Perturbation theory Nuclear isomers Nuclides Functional analysis ab: Several levels of theory, including both Gaussian-based and plane wave density functional theory (DFT), second-order perturbation theory (MP2), and coupled cluster methods (CCSD(T)), are employed to study Au and Au clusters. All methods predict that the lowest energy isomer of Au is planar. For Au, both DFT methods predict that the two lowest isomers are planar. In contrast, both MP2 and CCSD(T) predict the lowest Au isomers to be nonplanar. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2005 holdings: @attributes: islocal: N |
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