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DFT study of the ch...
DFT study of the chemistry of sulfur in graphite, including interactions with defects, edges and folds
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- Adjizian, J.J. (författare)
- Department of Chemistry, University of Sussex, Falmer, Brighton
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- Latham, Chris (författare)
- Luleå tekniska universitet,Matematiska vetenskaper
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- Öberg, Sven (författare)
- Luleå tekniska universitet,Materialvetenskap
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- Briddon, P.R. (författare)
- Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne
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- Heggie, M.I. (författare)
- Department of Chemistry, University of Sussex, Falmer, Brighton
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(creator_code:org_t)
- Elsevier BV, 2013
- 2013
- Engelska.
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Ingår i: Carbon. - : Elsevier BV. - 0008-6223 .- 1873-3891. ; 62, s. 256-262
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Matematik -- Beräkningsmatematik (hsv//swe)
- NATURAL SCIENCES -- Mathematics -- Computational Mathematics (hsv//eng)
Nyckelord
- Scientific Computing
- Teknisk-vetenskapliga beräkningar
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- art (ämneskategori)
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