Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
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 tekniska universitet, Institutionen för teknikvetenskap och matematik, Matematiska vetenskaper.ORCID-id: 0000-0003-0509-925X
Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Materialvetenskap.ORCID-id: 0000-0002-0292-1159
Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne.
Vise andre og tillknytning
2013 (engelsk)Inngår i: Carbon, ISSN 0008-6223, E-ISSN 1873-3891, Vol. 62, s. 256-262Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2013. Vol. 62, s. 256-262
HSV kategori
Forskningsprogram
Teknisk-vetenskapliga beräkningar
Identifikatorer
URN: urn:nbn:se:ltu:diva-15530DOI: 10.1016/j.carbon.2013.05.063ISI: 000322931300028Scopus ID: 2-s2.0-84880272854Lokal ID: f0fbdee5-8cdc-4de6-9445-9b157a3ae748OAI: oai:DiVA.org:ltu-15530DiVA, id: diva2:988504
Merknad
Validerad; 2013; 20130617 (andbra)Tilgjengelig fra: 2016-09-29 Laget: 2016-09-29 Sist oppdatert: 2018-07-10bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekstScopus

Personposter BETA

Latham, ChrisÖberg, Sven

Søk i DiVA

Av forfatter/redaktør
Latham, ChrisÖberg, Sven
Av organisasjonen
I samme tidsskrift
Carbon

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 439 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf