First-principles quantum molecular-dynamics study of the vibrations of icosahedral C60

G. B. Adams, J. B. Page, O. F. Sankey, K. Sinha, Jose Menendez, D. R. Huffman

Research output: Contribution to journalArticlepeer-review

127 Scopus citations


Using first-principles real-space quantum-molecular-dynamics, we compute the structure and normal modes of icosahedral C60. The many-electron ground-state energy and atomic forces are computed for each atomic configuration, and the results are used in molecular-dynamics calculations of the modes. We focus here on the 14 modes which are either first-order Raman active or infrared active, and we compare our calculated mode frequencies with experimental data. Using no free parameters, we compute the frequencies to between 4% and 16% of their measured values, depending on the mode.

Original languageEnglish (US)
Pages (from-to)4052-4055
Number of pages4
JournalPhysical Review B
Issue number8
StatePublished - 1991

ASJC Scopus subject areas

  • Condensed Matter Physics


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