Tight-binding molecular dynamics study of hydrogen molecule inside silicon crystal

被引：0

作者：

Takaba, Hiromitsu ^{[1
,3
]}

Endou, Akira ^{[1
]}

Yamada, Aruba ^{[1
]}

Kubo, Momoji ^{[1
]}

Teraishi, Kazuo ^{[1
]}

Nakamura, Kazutaka G. ^{[2
]}

Ishioka, Kunie ^{[2
]}

Kitajima, Masahiro ^{[2
]}

Miyamoto, Akira ^{[1
]}

机构：

[1] Department of Materials Chemistry, Graduate School of Engineering, Tohoku University, Aoba-yama 07, Sendai 980-8579, Japan

[2] Natl. Research Institute for Metals, Sengen, Tsukuba 305-0047, Japan

[3] Dept. of Chemical Engineering System, Graduate School of Engineering, University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-8656, Japan

来源：

Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers | 2000年 / 39卷 / 5 A期

关键词：

Computer simulation - Crystal impurities - Crystal lattices - Crystal orientation - Diffusion in solids - Hydrogen bonds - Mathematical models - Molecular dynamics - Molecular structure - Thermal effects;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Tight-binding molecular dynamics simulations were carried out to investigate the dynamics of a H2 molecule within a silicon crystal using a cluster model. The global minimum of the H2 molecule's configuration was found to be at the tetrahedral interstitial site along the 〈100〉 direction. This is in good agreement with the results of first-principles quantum calculations. The H2 molecule was trapped at this site up to a temperature of 600 K. At 900 K, the H2 molecule diffused into the silicon crystal through the hexagonal site of the silicon lattice while retaining the H-H bond. These results justify the stability of the H2 molecule inside the silicon crystal and the possibility of diffusion of the H2 molecule in the silicon crystal without dissociation.

引用

页码：2744 / 2747