Thermal properties of graphane: A greens function approach

Abstract

Investigations on the hydrogenation of graphane has gained a significant momentum due to its applications in the fields of hydrogen storage, automobiles, etc. The knowledge on lattice vibrations and hence the thermal propedies of hydrogenated graphene (graphane) is impowt in order to use this material for hydrogen storage applications. Ths study has reported one of the impodant thermal propedies namely Debye-Waller factor and defect modes of graphane by computing phonon frequency modes by comidering atomic interactions up to six neighbors in the frame work of Born von Karman formalism and Green's function approach. The estimated defect modes particularly the localized vibrational modes and the values of Debye-Waller factor for a temperature range of 400 to 1300 K have been reported. © 2012 Asian Network for Scientific Information.