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

页码：912 / 920

页数：9

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