%0 Journal Article
%T Structure, stability and electronic properties of tricycle type graphane
%A Chaoyu He
%A L. Z. Sun
%A C. X. Zhang
%A N. Jiao
%A K. W. Zhang
%A Jianxin Zhong
%J Physics
%D 2012
%I arXiv
%R 10.1002/pssr.201206358
%X We propose a new allotrope of graphane, named as tricycle graphane,with a 4up/2down UUUDUD hydrogenation in each hexagonal carbon ring,which is different from previously proposed allotropes with UUDUUD(boat-1) and UUUUDD (boat-2) types of hydrogenation. Its stability and electronic structures are systematically studied using first-principles method. We find that the tricycle graphane is a stable phase in between the previously proposed chair and stirrup allotropes. Its electronic properties are very similar to those of chair, stirrup, boat-1, boat-2, and twist-boat allotropes. The negative Gibbs free energy of tricycle graphane is -91 meV/atom, which very close to that of the most stable chair one (-103 meV/atom). Thus, this new two-dimensional hydrocarbon may be produced in the process of graphene hydrogenation with a relative high probability compared to other conformers.
%U http://arxiv.org/abs/1204.6621v1