Output details

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

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.