Authors: N.S. Virka, N.M. Harrisonb, B. Montanaric
Affilation: Imperial College London, United Kingdom
Pages: 296 - 299
Keywords: graphene, DFT, theoretical, defects, adsorbates
First-principles calculations employing the hybrid exchange functional B3LYP are used to determine the structural parameters, electronic structure and associated properties of a graphene sheet, graphane chair and graphane boat confirmations. Graphane is found to have a band gap corresponding to an electronic insulator at room temperature. The relative performance of the B3LYP functional in comparison to calculations employing generalized gradient approximations (PBE) is also assessed. The B3LYP functional finds the band gap to be almost double that predicted by PBE methods. The choice of functional is found to be insignificant in the determination of the structural parameters.