Ab initio study of coinage metal telluride clusters (M2Te)n (M = Cu, Ag, Au; n=2, 3)

被引：4
|
作者：
Rong, QMS
Zhao, YF
Jing, XG
Li, XY
Su, WH
机构：
[1] Department of Physics, Ctr. Condensed Matter Sci. Technol., Harbin Institute of Technology
[2] Institute of Computational Physics, Inner Mongolia Univ. Nationalities
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 717卷 / 1-3期
基金：
中国国家自然科学基金;
关键词：
coinage metal telluride cluster; electron correlation; relativistic effect;
D O I：
10.1016/j.theochem.2004.09.026
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：
Coinage metal telluride clusters (M2Te), (n=2, 3; M=Cu, Ag, An) are studied by ab initio calculations including electron correlation at the Moller-Plesset second-order perturbation theory (MP2) level. The relativistic and non-relativistic pseudopotentials are employed to describe the core electrons. Various stable isomers are found for clusters, and the energy separations are rather small with energy hypersurfaces that are very shallow. The electron correlation and relativistic effects on geometrical structures and relative stabilities of various isomers are discussed. (c) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：91 / 97
页数：7
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