Ab initio study of small gold clusters

被引：126

作者：

Bravo-Pérez, G ^{[1
]}

Garzón, IL ^{[1
]}

Novaro, O ^{[1
]}

机构：

[1] Univ Nacl Autonoma Mexico, Inst Fis, Mexico City 01000, DF, Mexico

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 493卷

关键词：

gold clusters; lowest energy structures; ab initio methods;

D O I：

10.1016/S0166-1280(99)00243-2

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The most stable geometries (lowest energy configurations) as well as the lowest-lying isomers of Au(n), n = 2-6, clusters are determined through ab initio calculations of the cluster total energy. It is found that Hartree-Fock plus second-order perturbation method of Moller-Plesset combined with a double-zeta basis set and an 11 valence electrons relativistic pseudopotential provide reliable results for a qualitative and quantitative analysis of the structures. Two-dimensional planar configurations are obtained as the lowest energy structures for all the gold cluster sizes investigated. Vibrational frequencies for all the investigated isomers were obtained. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：225 / 231

页数：7

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