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
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
收藏
页码:655 / 664
页数:10
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