An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials
An empirical force field for carbon based upon the Murrell-Mottram potential is developed for the calculation of the vibrational frequencies of carbon nanomaterials. The potential is reparameterised using data from density functional theory calculations through a Monte-Carlo hessian-matching approac...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2017
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| Online Access: | http://eprints.nottingham.ac.uk/39052/ http://eprints.nottingham.ac.uk/39052/ http://eprints.nottingham.ac.uk/39052/ http://eprints.nottingham.ac.uk/39052/1/carbon-raman.pdf |