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DFT study of the chemistry of sulfur in graphite, including interactions with defects, edges and folds
Department of Chemistry, University of Sussex, Falmer, Brighton.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0003-0509-925X
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-0292-1159
Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne.
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2013 (English)In: Carbon, ISSN 0008-6223, E-ISSN 1873-3891, Vol. 62, p. 256-262Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2013. Vol. 62, p. 256-262
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-15530DOI: 10.1016/j.carbon.2013.05.063ISI: 000322931300028Scopus ID: 2-s2.0-84880272854Local ID: f0fbdee5-8cdc-4de6-9445-9b157a3ae748OAI: oai:DiVA.org:ltu-15530DiVA, id: diva2:988504
Note
Validerad; 2013; 20130617 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Latham, ChrisÖberg, Sven

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