Output details
13 - Electrical and Electronic Engineering, Metallurgy and Materials
University of Surrey
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Article title
DFT study of the chemistry of sulfur in graphite, including interactions with defects, edges and folds
Type
D - Journal article
Title of journal
Carbon
Article number
-
Volume number
62
Issue number
-
First page of article
256
ISSN of journal
0008-6223
Year of publication
2013
URL
-
Number of additional authors
-
Additional information
This is the first in-depth study from first principles of the defect chemistry involved in late stage graphitisation where sulphur promotes graphitisation. Using DFT we define the structures and energetics of sulphur in graphite, including its interactions with point defects and edges. We find sulphur does not cross-link layers, except where there are defects, and we identify a stable six coordinate sulphur defect relasted to the split vacancy structure in diamond. We demonstrate sulphur has a role in strongly stabilizing graphene edges, and that sulfur dimers can unzip folds in graphite.
Interdisciplinary
-
Cross-referral requested
-
Research group
None
Proposed double-weighted
No
Double-weighted statement
-
Reserve for a double-weighted output
No
Non-English
No
English abstract
-