Theoretical calculation of hydrogen molecule in silicon

K. G. Nakamura, K. Ishioka, M. Kitajima, A. Endou, Momoji Kubo, Akira Miyamoto

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Abstract

First principle quantum chemical calculations have been performed on a hydrogen molecule in the silicon crystal using the cluster model of Si10H16. The ab initio molecular orbital theory and the density functional theory (DFT) calculations have been examined. In all calculations, the tetrahedral site is the most stable trapping site for the hydrogen molecule. The DFT calculations with generalized gradient approximation show that the bond length of H2 in the silicon crystal is comparable to that of gaseous H2. The calculated vibrational frequency of H2 in the silicon crystal agrees well with the experimental value obtained by Murakami et al. [Phys. Rev. Lett. 77, 3161 (1996)].

Original languageEnglish
Pages (from-to)3222-3225
Number of pages4
JournalJournal of Chemical Physics
Volume108
Issue number8
DOIs
Publication statusPublished - 1998 Feb 22

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Nakamura, K. G., Ishioka, K., Kitajima, M., Endou, A., Kubo, M., & Miyamoto, A. (1998). Theoretical calculation of hydrogen molecule in silicon. Journal of Chemical Physics, 108(8), 3222-3225. https://doi.org/10.1063/1.475718