Calculations were performed which supported the application of LDA within DFT to graphite. They clarified the inner core structure and energetics of prismatic dislocations with a Burgers vector of c/2: two types of edge-type, and one of screw-type. It was found that the screw dislocations preserved sp2 hybridization and graphite bonding, whereas 1 edge-type (zig-zag) gave rise to interlayer single bonds and sp3 hybridization, while the other type (armchair) did not. It instead re-hybridized towards sp and formed bonds with itself which approached triple character. For computational and physical reasons, the calculations were based upon AA graphite; rather than Bernal (AB) graphite.

Dislocations of Burgers Vector c/2 in Graphite. I.Suarez-Martinez, G.Savini, G.Haffenden, J.M.Campanera, M.I.Heggie: Physica Status Solidi C, 2007, 4[8], 2958-62