Molecular dynamics of halogenated graphene - hexagonal boron nitride   nanoribbons
  The hybrid graphene - hexagonal boron nitride (G-hBN) systems offer new routes in the design of nanoscale electronic devices. Using {\it ab initio} density functional theory calculations we investigate the dynamics of zig-zag nanoribbons a few interatomic distances wide. Several structures are analyzed, namely pristine graphene, hBN and G-hBN systems. By passivating the nanoribbon edges with hydrogen and different halogen atoms, one may tune the electronic and mechanical properties, like the band gap energies and the natural frequencies of vibration. 
George Alexandru Nemnes, Camelia Visan, Dragos Victor Anghel, Andrei   Manolescu
cond-mat.mtrl-sci cond-mat.mes-hall