In this section
@article{Virk:2010,
author = {Virk, N and Montanari, B and Harrison, NM},
journal = {Nanotechnology 2010: Advanced Materials, CNTs, Particles, Films and Composites - Technical Proceedings of the 2010 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2010},
pages = {296--299},
title = {Ab-initio investigation of graphane},
volume = {1},
year = {2010}
}
TY - JOUR
AB - 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.
AU - Virk,N
AU - Montanari,B
AU - Harrison,NM
EP - 299
PY - 2010///
SP - 296
TI - Ab-initio investigation of graphane
T2 - Nanotechnology 2010: Advanced Materials, CNTs, Particles, Films and Composites - Technical Proceedings of the 2010 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2010
VL - 1
ER -
