Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters? | Zendy

Ryan M. Olson | Zendy; Sergey A. Varganov | Zendy; Mark S. Gordon | Zendy; Horia Metiu | Zendy; Steeve Chrétien | Zendy; Piotr Piecuch | Zendy; Karol Kowalski | Zendy; Stanisław A. Kucharski | Zendy; Monika Musiał | Zendy

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Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters?

Author(s) -

Ryan M. Olson,

Sergey A. Varganov,

Mark S. Gordon,

Horia Metiu,

Steeve Chrétien,

Piotr Piecuch,

Karol Kowalski,

Stanisław A. Kucharski,

Monika Musiał

Publication year - 2004

Publication title -

journal of the american chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 7.115

H-Index - 612

eISSN - 1520-5126

pISSN - 0002-7863

DOI - 10.1021/ja040197l

Subject(s) - chemistry , planar , gaussian , coupled cluster , density functional theory , cluster (spacecraft) , perturbation theory (quantum mechanics) , computational chemistry , molecular physics , molecule , quantum mechanics , organic chemistry , physics , computer graphics (images) , computer science , programming language

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 Au6 and Au8 clusters. All methods predict that the lowest energy isomer of Au6 is planar. For Au8, both DFT methods predict that the two lowest isomers are planar. In contrast, both MP2 and CCSD(T) predict the lowest Au8 isomers to be nonplanar.

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