1112.0160 (M. A. Akhukov et al.)

Dangling bonds and magnetism of grain boundaries in graphene    [PDF]

M. A. Akhukov, A. Fasolino, Y. N. Gornostyrev, M. I. Katsnelson

Grain boundaries with dangling bonds (DBGB) in graphene are studied by
atomistic Monte Carlo and molecular dynamics simulations in combination with
density functional (SIESTA) calculations. The most stable configurations are
selected and their structure is analyzed in terms of grain boundary
dislocations. It is shown that the grain boundary dislocation with the core
consisting of pentagon, octagon and heptagon (5-8-7 defect) is a typical
structural element of DBGB with relatively low energies. Electron energy
spectrum and magnetic properties of the obtained DBGB are studied by density
functional calculations. It is shown that the 5-8-7 defect is magnetic and that
its magnetic moment survives after hydrogenation. The effects of hydrogenation
and of out of plane deformations on the magnetic properties of DBGB are
studied.

View original: http://arxiv.org/abs/1112.0160