STRUCTURAL DISTORTIONS IN METAL-CLUSTERS

被引：95

作者：

YI, JY

OH, DJ

BERNHOLC, J

机构：

[1] Department of Physics, North Carolina State University, Raleigh

来源：

PHYSICAL REVIEW LETTERS | 1991年 / 67卷 / 12期

关键词：

D O I：

10.1103/PhysRevLett.67.1594

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The energetics and structures of metal clusters are studied by the Car-Parrinello method with Al chosen as a paradigm. For the 13- and 55-atom clusters which can assume perfect icosahedral and cubic structures, the distortions from these ideal structures are substantial. For the 55-atom cluster, several inequivalent but energetically nearly degenerate structures are found. The origin of this near degeneracy is traced to the short range of the effective interatomic interactions, which provides an ab initio justification for their parametrization in terms of short-range potentials.

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页码：1594 / 1597

页数：4

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