Atomic structure and electronic properties of binary graphane: Ab initio calculations

Abstract

In this work, ab initio studies of a novel two-dimensional diamond-like nanostructure consisting of two polymerized graphenes are carried out. This nanostructure called binary graphane has a two-dimensional hexagonal lattice with the parameter a = 0.2737 nm. The surface density, cohesive energy and indirect band gap of binary graphane are 0.123 μg/cm2, 6.64 eV/atom and 2.83 eV, respectively. It is also established that this layer must be stable up to 200 K.