Ab initio calculation of the hydrogen molecule in silicon

被引：39

作者：

Nakamura, KG ^{[1
]}

Ishioka, K ^{[1
]}

Kitajima, M ^{[1
]}

Murakami, K ^{[1
]}

机构：

[1] UNIV TSUKUBA, INST SCI MAT, TSUKUBA, IBARAKI 305, JAPAN

来源：

SOLID STATE COMMUNICATIONS | 1997年 / 101卷 / 10期

关键词：

semiconductors; electronic states;

D O I：

10.1016/S0038-1098(96)00694-1

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have calculated potentials of hydrogen molecules in the silicon clusters (Si10H16) by the ab initio Hartree-Fock method. A tetrahedral site for the hydrogen molecule is a stable trapping site and the calculated vibrational frequency of the hydrogen molecule is 4470 cm(-1), which agrees resonably with the experimentally obtained frequency of H-2 in silicon crystal. (C) 1997 Published by Elsevier Science Ltd.

引用

页码：735 / 738

页数：4

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