Where does the planar-to-nonplanar turnover occur in small gold clusters?

被引：200

作者：

Olson, RM

Varganov, S

Gordon, MS ^{[1
]}

Metiu, H

Chretien, S

Piecuch, P

Kowalski, K

Kucharski, SA

Musial, M

机构：

[1] Iowa State Univ, Dept Chem, Ames, IA 50011 USA

[2] Univ Calif Santa Barbara, Dept Chem & Biochem, Santa Barbara, CA 93106 USA

[3] Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA

[4] Silesian Univ, Inst Chem, PL-40006 Katowice, Poland

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2005年 / 127卷 / 03期

关键词：

D O I：

10.1021/ja040197l

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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-6 and Au-8 clusters. All methods predict that the lowest energy isomer of Au-6 is planar. For Au-8, both DFT methods predict that the two lowest isomers are planar. In contrast, both MP2 and CCSD(T) predict the lowest Au-8 isomers to be nonplanar.

引用

页码：1049 / 1052

页数：4

共 61 条

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