DETERMINATION OF CNDO PARAMETERS FOR GERMANIUM AND THEIR APPLICATION TO SIMPLE GERMANIUM MOLECULES

被引：3

作者：

ONG, CK

KHOO, GS

机构：

[1] Natl Univ of Singapore, Singapore, Natl Univ of Singapore, Singapore

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 1988年 / 49卷 / 08期

关键词：

MOLECULES - SEMICONDUCTOR MATERIALS - Defects;

D O I：

10.1016/0022-3697(88)90004-2

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The authors have obtained a set of CNDO (Complete Neglect of the Differential Overlap) parameters for crystalline germanium that can reproduce, to high accuracy, the experimental values for the cohesive energy, the valence bandwidth and the equilibrium internuclear separation for a perfect Ge crystal. The CNDO method is then used to calculate the equilibrium bond lengths of simple molecules of Ge. The results are compared with experimental data. This set of parameters may be useful for defect studies in Ge.

引用

页码：883 / 886

页数：4

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