Hydrogen molecule in group IV element crystal

被引：0

作者：

Nakamura, Kazutaka G. ^{[1
]}

Ishioka, Kunie ^{[1
]}

Kitajima, Masahiro ^{[1
]}

机构：

[1] Natl Research Inst for Metals, Tsukuba, Japan

来源：

Japanese Journal of Applied Physics, Part 2: Letters | 1997年 / 36卷 / 11 B期

关键词：

Computational methods - Crystals - Molecular vibrations - Molecules - Semiconducting diamonds - Semiconducting germanium - Semiconducting silicon;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Ab initio Hartree-Fock calculations of a hydrogen molecule in group IV element crystals (diamond, silicon and germanium) have been performed with cluster models The total energy has a minimum value when the hydrogen molecule is at a tetrahedral site. The charge of the hydrogen molecule in silicon and germanium crystals is neutral but positive in diamond. The calculated vibrational frequencies of H2 are 5533, 4423 and 4402 cm-1 in diamond, silicon and germanium crystals, respectively.

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