A density functional theory study on the structures and energetics of CdmTen clusters (m + n ≤ 6)

被引：10
|
作者：
Pekoz, Rengin [1 ]
Erkoc, Sakir [1 ]
机构：
[1] Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2009年 / 45卷 / 04期
关键词：
CdTe clusters; Density functional theory; Structural properties; Dissociation channels; Structural stability; Vibrational spectra; COMPACT EFFECTIVE POTENTIALS; EXPONENT BASIS-SETS; ELECTRONIC-PROPERTIES; CD; EFFICIENT; ENERGIES; EXCHANGE; CADMIUM;
D O I：
10.1016/j.commatsci.2008.12.019
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Density functional method has been used to study the structural features and energetics of CdmTen clusters (m + n <= 6). The results presented include the geometric structures, binding energies, Mulliken charges on atoms, vibrational frequencies and the corresponding non-zero infrared intensities, HOMO-LUMO energies and the frontier molecular orbital energy gaps, the most possible dissociation channels and their corresponding energies of the clusters. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码：912 / 920
页数：9
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