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Träfflista för sökning "L773:0950 0839 OR L773:1362 3036 srt2:(1992-1994)"

Search: L773:0950 0839 OR L773:1362 3036 > (1992-1994)

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1.
  • Jones, R, et al. (author)
  • Ab initio calculations of the structure and dynamics of C60 and C3- 60
  • 1992
  • In: Philosophical Magazine Letters. - : Informa UK Limited. - 0950-0839 .- 1362-3036. ; 65:6, s. 291-298
  • Journal article (peer-reviewed)abstract
    • A local-density-functional cluster method is used to calculate the structure and vibrational modes of C60. We find C–C lengths in good agreement with observed values. The effect of doping the molecule with three extra electrons is investigated and shown to result in a surprising shortening of the longer bonds. The second derivatives of the energy are evaluated and have enabled, for the first time, all the normal modes of the molecule to be found. We find these to be in fair agreement with the available experimental results.
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2.
  • Jones, R., et al. (author)
  • First-principles theory of nitrogen aggregates in diamond
  • 1992
  • In: Philosophical Magazine Letters. - : Informa UK Limited. - 0950-0839 .- 1362-3036. ; 66:2, s. 67-74
  • Journal article (peer-reviewed)abstract
    • Local-density-functional theory is used to evaluate the structure, vibrational bands and electronic properties of two point defects in diamond a pair of adjacent substitutional N atoms and a vacancy surrounded by four N atoms. These defects are important as they are possible models of the A and B centres seen in type Ia diamond. For the A centre we find a N─N bond length of 2·14 Å, an occupied electronic energy level near midgap and four infrared absorption bands with frequencies close to the experimental values. For the model of the B centre we find a N─C length of 1·49 Å an occupied triplet electronic level within the gap consistent with the recent suggestion that the N9 absorption band is due to this defect and again vibratory modes in close agreement with experiment. These results provide strong evidence as to the validity of the models for the A and B centres.
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  • Result 1-2 of 2
Type of publication
journal article (2)
Type of content
peer-reviewed (2)
Author/Editor
Jones, R. (2)
Öberg, Sven (2)
Latham, Chris (1)
Heggie, M.I. (1)
Briddon, Patrick (1)
Torres, V.J.B. (1)
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Estreicher, S.K. (1)
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University
Luleå University of Technology (2)
Language
English (2)
Research subject (UKÄ/SCB)
Natural sciences (2)
Year
1992 (2)

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