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

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• 作者：Pritesh M. Tailor ; Richard J. Wheatley ; Nicholas A. Besley ; ^{nick.besley@nottingham.ac.uk}
• 关键词：Raman spectroscopy ; Force field ; Carbon nanotubes ; Graphene
• 刊名：Carbon
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：113
• 期：Complete
• 页码：299-308
• 全文大小：1703 K
• 卷排序：113

文摘

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.