Abstract
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 language | English (US) |
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Pages (from-to) | 4052-4055 |
Number of pages | 4 |
Journal | Physical Review B |
Volume | 44 |
Issue number | 8 |
DOIs | |
State | Published - 1991 |
ASJC Scopus subject areas
- Condensed Matter Physics