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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,...

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Publicado en:Journal of the American Chemical Society Vol. 127; no. 3; pp. 1049 - 1053
Autores principales: Olson, Ryan M., Varganov, Sergey, Gordon, Mark S., Metiu, Horia, Chretien, Steeve, Piecuch, Piotr, Kowalski, Karol, Kucharski, Stanislaw A., Musial, Monika
Formato: Artículo
Publicado: American Chemical Society 1/26/2005
Materias:
Gold
Density functionals
Perturbation theory
Nuclear isomers
Nuclides
Functional analysis
Acceso en línea:Ver este registro en EBSCOhost
Sumario: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.