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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Main Authors:	Tailor, Pritesh M., Wheatley, Richard J., Besley, Nicholas A.
Format:	Article
Language:	English
Published:	Elsevier 2017
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

id	nottingham-39052
recordtype	eprints
spelling	nottingham-390522017-11-24T09:54:04Z http://eprints.nottingham.ac.uk/39052/ An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials Tailor, Pritesh M. Wheatley, Richard J. Besley, Nicholas A. 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. Elsevier 2017-03 Article PeerReviewed application/pdf en cc_by_nc_nd http://eprints.nottingham.ac.uk/39052/1/carbon-raman.pdf 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 http://www.sciencedirect.com/science/article/pii/S0008622316310338 doi:10.1016/j.carbon.2016.11.059 doi:10.1016/j.carbon.2016.11.059
repository_type	Digital Repository
institution_category	Local University
institution	University of Nottingham Malaysia Campus
building	Nottingham Research Data Repository
collection	Online Access
language	English
description	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.
format	Article
author	Tailor, Pritesh M. Wheatley, Richard J. Besley, Nicholas A.
spellingShingle	Tailor, Pritesh M. Wheatley, Richard J. Besley, Nicholas A. An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials
author_facet	Tailor, Pritesh M. Wheatley, Richard J. Besley, Nicholas A.
author_sort	Tailor, Pritesh M.
title	An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials
title_short	An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials
title_full	An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials
title_fullStr	An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials
title_full_unstemmed	An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials
title_sort	empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials
publisher	Elsevier
publishDate	2017
url	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
first_indexed	2018-09-06T12:56:32Z
last_indexed	2018-09-06T12:56:32Z
_version_	1610862918725795840

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

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