Computer Simulation Study of Low Dimensional Structures of As-S Glasses

被引：0
|
作者：
Chrissanthopoulos, A. [1 ]
Kyriazis, F. [1 ,2 ]
Yannopoulos, S. N. [2 ]
机构：
[1] Univ Patras, Dept Chem, GR-26504 Patras, Greece
[2] Inst Chem Engn, Fnd Res Technol & Hellas, Patras, Greece
来源：
COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 2: ADVANCES IN COMPUTATIONAL SCIENCE | 2009年 / 1148卷
关键词：
HF; MP2; B3LYP; chalcogenide glasses; elemental sulfur; cagelike units; Raman frequencies; BASIS-SETS; SULFUR;
D O I：
暂无
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
Ab-initio and density functional theory calculations are used to study the geometrical details and vibrational properties of low-dimensional units that constitute the structure of elemental sulfur and arsenic sulfide glasses. Bond lengths, bond angles ands torsion angles have been estimated for the S-8 ring, the S-n helical chain and the cagelike units As4S4, As4S6 and As4S10. The vibrational frequencies of the two larger cages have been calculated and compared to experimental data.
引用
收藏
页码：297 / +
页数：2
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