Elementary defects in graphane

Abstract

The main zero-dimensional defects in graphane, a completely hydrogenated single-layer graphene, having the chair-type conformation have been numerically simulated. The hydrogen and carbon−hydrogen vacancies, Stone–Wales defect, and “transmutation defect” resulting from the simultaneous hoppings of two hydrogen atoms between the neighboring carbon atoms have been considered. The energies of formations of these defects have been calculated and their effect on the electronic structure, phonon spectra, and Young modulus has been studied.