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

Hiromitsu Takaba, Akira Endou, Aruba Yamada, Momoji Kubo, Kazuo Teraishi, Kazutaka G. Nakamura, Kunie Ishioka, Masahiro Kitajima, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

22 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)2744-2747
Number of pages4
JournalJapanese Journal of Applied Physics
Issue number5 A
Publication statusPublished - 2000 May 1


  • Diffusion
  • Hydrogen impurity
  • Si
  • Tight-binding molecular dynamics simulation


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