An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials. (March 2017)

• Record Type: Journal Article
• Authors: Tailor, Pritesh M.; Wheatley, Richard J.; Besley, Nicholas A.
• Is Part Of: Carbon. Volume 113(2017)
• Page Start: 299
• Page End: 308
• Publication Date: 2017-03
• Subjects: Raman spectroscopy -- Force field -- Carbon nanotubes -- Graphene; Carbon -- Periodicals; Carbone -- Périodiques; Koolstof; Toepassingen; Electronic journals; 546.681
• DOI: 10.1016/j.carbon.2016.11.059
• Languages: English
• ISSNs: 0008-6223

Abstract

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. Graphical abstract: