Dislocations of Burgers vector <i>c</i> /2 in graphite

Abstract

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 sp 2 hybridisation and graphite bonding, whereas one edge type (zigzag) gives rise to interlayer single bonds and sp 3 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. (© 2007 WILEY‐VCH Verlag GmbH &amp; Co. KGaA, Weinheim)