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Simulation of the Raman spectroscopy of multi-layered carbon nanomaterials

Tailor, Pritesh M.; Wheatley, Richard J.; Besley, Nicholas A.


Pritesh M. Tailor

Associate Professor & Reader in Theoretical Chemistry

Professor of Theoretical Chemistry


Multi-layered carbon nanomaterials can have an important role in modern nanotechnology. Raman spectroscopy is a widely used analytical technique that is used to characterise the structure of these materials. In this work, an approach based upon an empirical potential for the simulation of the Raman spectroscopy of carbon nanomaterials [Carbon, 113 (2017) 299] is extended through the addition of a term to describe the Van der Waals interaction between layers of sp2 hybridised carbons. The resulting model accurately describes the properties of the shearing modes of few layer graphene and is used to characterise the low frequency modes of multi-walled carbon nanotubes and carbon nanofibres.

Journal Article Type Article
Publication Date Oct 25, 2018
Journal Physical Chemistry Chemical Physics
Print ISSN 1463-9076
Electronic ISSN 1463-9084
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Keywords Physical and Theoretical Chemistry; General Physics and Astronomy
Publisher URL!divAbstract
Additional Information : This document is Similarity Check deposited; : Richard J. Wheatley (ORCID); : Nicholas A. Besley (ORCID); : Nicholas A. Besley (ResearcherID); : Single-blind; : Received 19 September 2018; Accepted 24 October 2018; Accepted Manuscript published 25 October 2018; Advance Article published 1 November 2018


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