A density-functional study of nickel/aluminum microclusters

被引：19
|
作者：
Hao, Fengyou [1 ]
Zhao, Yongfang [1 ]
Li, Xinying [1 ]
Liu, Fengli [1 ]
机构：
[1] Harbin Inst Technol, Ctr Condensed Matter Sci & Technol, Dept Phys, Harbin 150080, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2007年 / 807卷 / 1-3期
基金：
中国国家自然科学基金;
关键词：
bimetallic clusters; AlNi; DFT; electronic properties;
D O I：
10.1016/j.theochem.2006.12.015
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：
The geometric structures and electronic properties of AlmNin (m+n = 2-4) microclusters have been investigated using a hybrid density-functional method (B3PW91) within the effective core potential level. Al and Ni system have been studied in their ground states. The ground-state geometric and electronic structures are obtained, which are in good agreement with experimental results available. In addition, the corresponding total energies, binding energies, possible dissociation channels, are also presented and discussed. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：153 / 158
页数：6
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