Spatial configurations of monoatomic gold chains

被引：19
|
作者：
Skorodumova, NV [1 ]
Simak, SI
机构：
[1] Chalmers Univ Technol, Dept Appl Phys, S-41296 Gothenburg, Sweden
[2] Univ Gothenburg, S-41296 Gothenburg, Sweden
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2000年 / 17卷 / 2-4期
关键词：
D O I：
10.1016/S0927-0256(00)00019-7
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The equilibrium configurations for an infinite gold chain depending upon stretching and compressing are investigated. We show that there are two structural rearrangements the chain may undergo. The stretched chain shows a strong tendency to dimerization accompanied by a large energy gain whereas the compressed chain prefers a planar zigzag configuration. Electronic structure and its influence on the stability of the chain are discussed. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：178 / 181
页数：4
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