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DFT study of the chemistry of sulfur in graphite, including interactions with defects, edges and folds

Lookup NU author(s): Professor Patrick Briddon

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Abstract

Sulfur has several roles, desirable and undesirable, in graphitization. We perform density functional theory calculations within the local density approximation to define the structures and energetics of sulphur in graphite, including its interactions with point defects and edges, in order to understand its role in the later stages of graphitization. We find sulphur does not cross-link layers, except where there are defects. It reacts very strongly with vacancies in neighbouring layers to form a six coordinate split vacancy structure, analogous to that found in diamond. It is also highly stable at basal edge sites, where, as might be expected, the size and valency of sulfur can be easily accommodated. This suggests a role for sulphur in stabilizing graphene edges, and following from this, we show that sulfur dimers can open, i.e. unzip, folds in graphite rapidly and exothermically. (C) 2013 Elsevier Ltd. All rights reserved.

Publication metadata

Author(s): Adjizian JJ, Latham CD, Oberg S, Briddon PR, Heggie MI

Publication type: Article

Publication status: Published

Journal: Carbon

Year: 2013

Volume: 62

Pages: 256-262

Print publication date: 12/06/2013

ISSN (print): 0008-6223

ISSN (electronic): 1873-3891

Publisher: Pergamon

URL: http://dx.doi.org/10.1016/j.carbon.2013.05.063

DOI: 10.1016/j.carbon.2013.05.063

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