Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials
Vibrational frequencies for carbon clusters, fullerenes and nanotubes evaluated using empirical carbon-carbon potentials are presented. For linear and cyclic clusters, frequencies evaluated with the reactive empirical bond order (REBO) potential provide the closest agreement with experiment. The mea...
| Main Authors: | , |
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| Format: | Article |
| Published: |
Royal Society of Chemistry
2014
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| Online Access: | https://eprints.nottingham.ac.uk/29978/ |