Dislocations of Burgers vector c/2 in graphite

Suarez Martinez, Irene, Savini, G, Haffenden, G, Campanera Alsina, J-M and Heggie, M I (2007) Dislocations of Burgers vector c/2 in graphite. In: International Conference on Extended Defects in Semiconductors, EDS 2006; Halle.

Full text not available from this repository.

Abstract

We 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.

Item Type: Conference or Workshop Item (Paper)
Additional Information: Publish in: Physica Status Solidi (C) Current Topics in Solid State Physics
Schools and Departments: School of Life Sciences > Chemistry
Depositing User: Irene Suarez Martinez
Date Deposited: 06 Feb 2012 21:09
Last Modified: 29 Mar 2012 08:58
URI: http://sro.sussex.ac.uk/id/eprint/29860
📧 Request an update