Dangling bonds and magnetism of grain boundaries in graphene

  title={Dangling bonds and magnetism of grain boundaries in graphene},
  author={Mikhail Akhukov and A Fasolino and Yu. N. Gornostyrev and Mikhail 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… CONTINUE READING