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

Tailor, Pritesh M. and Wheatley, Richard J. and Besley, Nicholas A. (2017) An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials. Carbon, 113 . pp. 299-308. ISSN 0008-6223

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Abstract

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 approach, and when used in conjunction with the empirical bond polarisability model provides an accurate description of the non-resonant Raman spectroscopy of carbon nanotubes and graphene. With the availability of analytical first and second derivatives, the computational cost of evaluating harmonic vibrational frequencies is a fraction of the cost of corresponding quantum chemical calculations, and makes the accurate atomistic vibrational analysis of systems with thousands of atoms possible. Subsequently, the non-resonant Raman spectroscopy of carbon nanotubes and graphene, including the role of defects and carbon nanotube junctions is explored.

Item Type: Article
Keywords: Raman spectroscopy; Force field; Carbon nanotubes; Graphene
Schools/Departments: University of Nottingham, UK > Faculty of Science > School of Chemistry
Identification Number: 10.1016/j.carbon.2016.11.059
Depositing User: Besley, Nick
Date Deposited: 30 Nov 2016 11:25
Last Modified: 18 Oct 2017 17:32
URI: http://eprints.nottingham.ac.uk/id/eprint/39052

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