Modelling the vibrational spectroscopy of carbon nanomaterials
An empirical force-field based on the Murrell-Mottram potential is devel- oped to model the vibrational spectroscopy of carbon nanomaterials. The resultant potential accurately simulates the structure and vibrational fre- quencies of carbon nanomaterials. When combined with the Empirical Bond Polari...
| Main Author: | |
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| Format: | Thesis (University of Nottingham only) |
| Language: | English |
| Published: |
2019
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| Subjects: | |
| Online Access: | https://eprints.nottingham.ac.uk/55703/ |
| _version_ | 1848799200452542464 |
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| author | Tailor, Pritesh M. |
| author_facet | Tailor, Pritesh M. |
| author_sort | Tailor, Pritesh M. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | An empirical force-field based on the Murrell-Mottram potential is devel- oped to model the vibrational spectroscopy of carbon nanomaterials. The resultant potential accurately simulates the structure and vibrational fre- quencies of carbon nanomaterials. When combined with the Empirical Bond Polarisability model it is able to simulate the Raman spectroscopy of single walled carbon nanotubes and graphene. A wide variety of systems are studied including the Raman spectroscopy of carbon nanotube junc- tions, nanocones and stone-wales defects. Three different approaches to model carbon nanomaterials are investigated, namely finite, periodic and tethered in simulations and their effect on computing the structure and vi- brational properties of carbon nanomaterials is examined. The vibrational spectroscopy and properties of carbon nanotubes under strain is then stud- ied and frequency-strain relationships are determined.
This new potential is then extended to model multi-layer carbon nanoma- terials through the inclusion of dispersion interaction. The new potential is shown to accurately describe the structure and frequencies of few-layer graphene and graphite, and subsequently, multi-walled carbon nanotubes, carbon nanomotors and graphitic nanofibres are studied. |
| first_indexed | 2025-11-14T20:31:53Z |
| format | Thesis (University of Nottingham only) |
| id | nottingham-55703 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T20:31:53Z |
| publishDate | 2019 |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-557032025-02-28T14:19:25Z https://eprints.nottingham.ac.uk/55703/ Modelling the vibrational spectroscopy of carbon nanomaterials Tailor, Pritesh M. An empirical force-field based on the Murrell-Mottram potential is devel- oped to model the vibrational spectroscopy of carbon nanomaterials. The resultant potential accurately simulates the structure and vibrational fre- quencies of carbon nanomaterials. When combined with the Empirical Bond Polarisability model it is able to simulate the Raman spectroscopy of single walled carbon nanotubes and graphene. A wide variety of systems are studied including the Raman spectroscopy of carbon nanotube junc- tions, nanocones and stone-wales defects. Three different approaches to model carbon nanomaterials are investigated, namely finite, periodic and tethered in simulations and their effect on computing the structure and vi- brational properties of carbon nanomaterials is examined. The vibrational spectroscopy and properties of carbon nanotubes under strain is then stud- ied and frequency-strain relationships are determined. This new potential is then extended to model multi-layer carbon nanoma- terials through the inclusion of dispersion interaction. The new potential is shown to accurately describe the structure and frequencies of few-layer graphene and graphite, and subsequently, multi-walled carbon nanotubes, carbon nanomotors and graphitic nanofibres are studied. 2019-07-17 Thesis (University of Nottingham only) NonPeerReviewed application/pdf en arr https://eprints.nottingham.ac.uk/55703/1/PT_thesis.pdf Tailor, Pritesh M. (2019) Modelling the vibrational spectroscopy of carbon nanomaterials. PhD thesis, University of Nottingham. Empirical force field; Raman spectroscopy; Vibrational; Carbon nanotube; Graphene; N anotechnology; Computational chemistry; Theoretical Chemistry; Graphitic nanofibres |
| spellingShingle | Empirical force field; Raman spectroscopy; Vibrational; Carbon nanotube; Graphene; N anotechnology; Computational chemistry; Theoretical Chemistry; Graphitic nanofibres Tailor, Pritesh M. Modelling the vibrational spectroscopy of carbon nanomaterials |
| title | Modelling the vibrational spectroscopy of carbon nanomaterials |
| title_full | Modelling the vibrational spectroscopy of carbon nanomaterials |
| title_fullStr | Modelling the vibrational spectroscopy of carbon nanomaterials |
| title_full_unstemmed | Modelling the vibrational spectroscopy of carbon nanomaterials |
| title_short | Modelling the vibrational spectroscopy of carbon nanomaterials |
| title_sort | modelling the vibrational spectroscopy of carbon nanomaterials |
| topic | Empirical force field; Raman spectroscopy; Vibrational; Carbon nanotube; Graphene; N anotechnology; Computational chemistry; Theoretical Chemistry; Graphitic nanofibres |
| url | https://eprints.nottingham.ac.uk/55703/ |