Virka N.S., Harrisonb N.M., Montanaric B.
Imperial College London, UK
Keywords: adsorbates, Defects, DFT, graphene, theoretical
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.
Journal: TechConnect Briefs
Volume: 1, Nanotechnology 2010: Advanced Materials, CNTs, Particles, Films and Composites
Published: June 21, 2010
Pages: 296 - 299
Industry sector: Advanced Materials & Manufacturing
Topic: Carbon Nano Structures & Devices
ISBN: 978-1-4398-3401-5