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

Tailor, Pritesh M.; Wheatley, Richard J.; Besley, Nicholas A.

Authors

Pritesh M. Tailor

Richard J. Wheatley

Nicholas A. Besley



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.

Citation

Tailor, P. M., Wheatley, R. J., & Besley, N. A. (2017). An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials. Carbon, 113, https://doi.org/10.1016/j.carbon.2016.11.059

Journal Article Type Article
Acceptance Date Nov 22, 2016
Online Publication Date Nov 24, 2016
Publication Date Mar 1, 2017
Deposit Date Nov 30, 2016
Publicly Available Date Nov 30, 2016
Journal Carbon
Print ISSN 0008-6223
Electronic ISSN 0008-6223
Publisher Elsevier
Peer Reviewed Peer Reviewed
Volume 113
DOI https://doi.org/10.1016/j.carbon.2016.11.059
Keywords Raman spectroscopy; Force field; Carbon nanotubes; Graphene
Public URL http://eprints.nottingham.ac.uk/id/eprint/39052
Publisher URL http://www.sciencedirect.com/science/article/pii/S0008622316310338
Copyright Statement Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by-nc-nd/4.0

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by-nc-nd/4.0





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