Non-additive effects in small gold clusters

被引：71

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：

CHEMICAL PHYSICS LETTERS | 1999年 / 313卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(99)00957-4

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：

A post-Hartree-Fock second-order perturbational Moller-Plesset method was used to determine the many-body contributions in the interaction energy of Au-n(n = 3-6), clusters. Non-additive effects in these clusters were studied by decomposing the cluster binding energy in their n-body energy terms. It was found that the non-additive forces in small gold clusters are larger than the additive 2-body interactions and are the main factor to stabilize planar two-dimensional geometries as the lowest energy isomers. The effect of electron correlation in the interaction energy n-body decomposition was also analyzed and found to be important. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：655 / 664

页数：10

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