Hydrogen molecules in silicon located at interstitial sites and trapped in voids

B. Hourahine, R. Jones, S. Öberg, R. C. Newman, P. R. Briddon, E. Roduner

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The vibrational modes of H 2 molecules in Si are found using a first-principles method and compared with recent experimental investigations. The isolated molecule is found to lie at a T d interstitial site, oriented along [011] and is infrared active. The rotational barrier is at least 0.17 eV. The molecular frequency is a sensitive function of cage size and increases to lie close to the gas value for cages about 50% larger than the T d site. It is suggested that Raman-active modes around 4158 cm − 1 are due to molecules within voids.
Original languageEnglish
Article numberR12666
Number of pages4
JournalPhysical Review B (Condensed Matter)
Issue number20
Publication statusPublished - 15 May 1998


  • molecules
  • isolated molecule
  • rotational barrier
  • Raman-active modes

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