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

页码：297 / +

页数：2

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