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Dislocations of Burgers vector c/2 in graphite
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posted on 2023-06-08, 09:02 authored by Irene Suarez Martinez, G Savini, G Haffenden, J-M Campanera Alsina, M I HeggieWe report calculations in support of the application of LDA within DFT to graphite and go on to report the inner core structure and energetics of prismatic dislocations with Burgers vector c/2: two types of edge and one of screw type. We find the screw dislocations preserve sp2 hybridisation and graphite bonding, whereas one edge type (zigzag) gives rise to interlayer single bonds and sp3 hybridisation, while the other type (armchair) does not, preferring instead to rehybridise towards sp and form bonds with itself approaching triple character. For computational and physical reasons these calculations were based on AA graphite, rather than Bernal (AB) graphite.
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Publication status
- Published
ISSN
18626351External DOI
Issue
8Volume
4Page range
2958-2962Presentation Type
- paper
Event name
International Conference on Extended Defects in Semiconductors, EDS 2006; HalleEvent type
conferenceDepartment affiliated with
- Chemistry Publications
Notes
Publish in: Physica Status Solidi (C) Current Topics in Solid State PhysicsFull text available
- No
Peer reviewed?
- Yes
Legacy Posted Date
2012-02-06Usage metrics
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