An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials

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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...

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Bibliographic Details
Main Authors:	Tailor, Pritesh M., Wheatley, Richard J., Besley, Nicholas A.
Format:	Article
Published:	Elsevier 2017
Subjects:	Raman spectroscopy; Force field; Carbon nanotubes; Graphene
Online Access:	https://eprints.nottingham.ac.uk/39052/

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