@article { , title = {An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials}, 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.}, doi = {10.1016/j.carbon.2016.11.059}, eissn = {0008-6223}, issn = {0008-6223}, journal = {Carbon}, publicationstatus = {Published}, publisher = {Elsevier}, url = {https://nottingham-repository.worktribe.com/output/970457}, volume = {113}, keyword = {Raman spectroscopy, Force field, Carbon nanotubes, Graphene}, year = {2017}, author = {Tailor, Pritesh M. and Wheatley, Richard J. and Besley, Nicholas A.} }