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

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

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: https://nottingham-repository.worktribe.com/output/970457
• Publisher URL: http://www.sciencedirect.com/science/article/pii/S0008622316310338