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Hydrogen molecules ...
Hydrogen molecules in silicon located at interstitial sites and trapped in voids
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- Hourahine, B (författare)
- University of Exeter
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- Jones, R (författare)
- University of Exeter
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- Öberg, Sven (författare)
- Luleå tekniska universitet,Matematiska vetenskaper
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- Newman, R C (författare)
- Imperial College London
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- Briddon, P R (författare)
- University of Newcastle Upon Tyne
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- Roduner, E (författare)
- Institut für Physikalische Chemie, Stuttgart
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(creator_code:org_t)
- 1998
- 1998
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 57:20, s. 12666-12669
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
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- 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 cm-1 are due to molecules within voids.
Ämnesord
- NATURVETENSKAP -- Matematik -- Beräkningsmatematik (hsv//swe)
- NATURAL SCIENCES -- Mathematics -- Computational Mathematics (hsv//eng)
Nyckelord
- Scientific Computing
- Teknisk-vetenskapliga beräkningar
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