An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials
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 approac...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Published: |
Elsevier
2017
|
| Subjects: | |
| Online Access: | https://eprints.nottingham.ac.uk/39052/ |
| _version_ | 1848795752197783552 |
|---|---|
| author | Tailor, Pritesh M. Wheatley, Richard J. Besley, Nicholas A. |
| author_facet | Tailor, Pritesh M. Wheatley, Richard J. Besley, Nicholas A. |
| author_sort | Tailor, Pritesh M. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T19:37:05Z |
| format | Article |
| id | nottingham-39052 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:37:05Z |
| publishDate | 2017 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-390522020-05-04T19:58:32Z https://eprints.nottingham.ac.uk/39052/ An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials Tailor, Pritesh M. Wheatley, Richard J. Besley, Nicholas A. 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. Elsevier 2017-03 Article PeerReviewed Tailor, Pritesh M., Wheatley, Richard J. and Besley, Nicholas A. (2017) An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials. Carbon, 113 . pp. 299-308. ISSN 0008-6223 Raman spectroscopy; Force field; Carbon nanotubes; Graphene http://www.sciencedirect.com/science/article/pii/S0008622316310338 doi:10.1016/j.carbon.2016.11.059 doi:10.1016/j.carbon.2016.11.059 |
| spellingShingle | Raman spectroscopy; Force field; Carbon nanotubes; Graphene Tailor, Pritesh M. Wheatley, Richard J. Besley, Nicholas A. An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials |
| title | An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials |
| title_full | An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials |
| title_fullStr | An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials |
| title_full_unstemmed | An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials |
| title_short | An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials |
| title_sort | empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials |
| topic | Raman spectroscopy; Force field; Carbon nanotubes; Graphene |
| url | https://eprints.nottingham.ac.uk/39052/ https://eprints.nottingham.ac.uk/39052/ https://eprints.nottingham.ac.uk/39052/ |