Modelling the vibrational spectroscopy of carbon nanomaterials

Tailor, Pritesh M. (2019) Modelling the vibrational spectroscopy of carbon nanomaterials. PhD thesis, University of Nottingham.

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Abstract

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.

Item Type: Thesis (University of Nottingham only) (PhD)
Supervisors: Besley, Nicholas A.
Wheatley, Richard J.
Keywords: Empirical force field; Raman spectroscopy; Vibrational; Carbon nanotube; Graphene; N anotechnology; Computational chemistry; Theoretical Chemistry; Graphitic nanofibres
Subjects: Q Science > QD Chemistry
Faculties/Schools: UK Campuses > Faculty of Science > School of Chemistry
Item ID: 55703
Depositing User: Tailor, Pritesh
Date Deposited: 17 Jul 2019 04:40
Last Modified: 07 May 2020 12:30
URI: http://eprints.nottingham.ac.uk/id/eprint/55703

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