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

B. Hourahine, R. Jones, S. Öberg, R. C. Newman, P. R. Briddon, and E. Roduner
Phys. Rev. B 57, R12666(R) – Published 15 May 1998
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Abstract

The vibrational modes of H2 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 Td 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 Td site. It is suggested that Raman-active modes around 4158 cm1 are due to molecules within voids.

  • Received 25 February 1998

DOI:https://doi.org/10.1103/PhysRevB.57.R12666

©1998 American Physical Society

Authors & Affiliations

B. Hourahine and R. Jones

  • Department of Physics, The University of Exeter, Exeter EX4 4QL, United Kingdom

S. Öberg

  • Department of Mathematics, University of Luleå, Luleå S-97187, Sweden

R. C. Newman

  • Semiconductor IRC, Imperial College, Prince Consort Road, London SW7 2BZ, United Kingdom

P. R. Briddon

  • Department of Physics, The University of Newcastle upon Tyne, Newcastle upon Tyne NE1 7RU, United Kingdom

E. Roduner

  • Institut für Physikalische Chemie, Pfaffenwaldring 55, D-70569 Stuttgart, Germany

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Vol. 57, Iss. 20 — 15 May 1998

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