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Ab initio calculati...
Ab initio calculations of the structure and dynamics of C60 and C3- 60
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- Jones, R (författare)
- Department of Physics, University of Exeter
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- Latham, Chris (författare)
- Luleå tekniska universitet,Matematiska vetenskaper
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- Heggie, M I (författare)
- Department of Computer Science, University of Exeter
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- Torres, V J B (författare)
- Departamento e Centro de Física, Instituto Nacional de Investigação Cientifica, Universidade de Aveiro
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- Öberg, Sven (författare)
- Luleå tekniska universitet,Materialvetenskap
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- Estreicher, S K (författare)
- Department of Physics, Texas Tech University
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(creator_code:org_t)
- Informa UK Limited, 1992
- 1992
- Engelska.
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Ingår i: Philosophical Magazine Letters. - : Informa UK Limited. - 0950-0839 .- 1362-3036. ; 65:6, s. 291-298
- Relaterad länk:
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https://ltu.diva-por... (primary) (Raw object)
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http://ltu.diva-port...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Matematik -- Beräkningsmatematik (hsv//swe)
- NATURAL SCIENCES -- Mathematics -- Computational Mathematics (hsv//eng)
Nyckelord
- Scientific Computing
- Teknisk-vetenskapliga beräkningar
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