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Ab initio calculations of the structure and dynamics of C60 and C60 3-
Department of Physics, University of Exeter.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0003-0509-925X
Department of Computer Science, University of Exeter.
Departamento e Centro de Física, Instituto Nacional de Investigação Cientifica, Universidade de Aveiro.
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1992 (English)In: Philosophical Magazine Letters, ISSN 0950-0839, E-ISSN 1362-3036, Vol. 65, no 6, 291-298 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
1992. Vol. 65, no 6, 291-298 p.
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-15586DOI: 10.1080/09500839208206000Local ID: f1ee9d15-bc5d-4e18-a076-78727a6fcfd9OAI: oai:DiVA.org:ltu-15586DiVA: diva2:988560
Note
Godkänd; 1992; 20130715 (latham)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

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