Structure, stability and electronic properties of tricycle type graphane

Abstract

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.

5 pages, 3 figures

References in corpus (4)

• Electric Field Effect in Atomically Thin Carbon Films
• Control of graphene's properties by reversible hydrogenation
• Graphane: a two-dimensional hydrocarbon
• The third conformer of graphane: A first principles DFT based study

Cited by in corpus (6)

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• Dirac phonons in two-dimensional materials
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• Universal description of potential energy surface of interlayer interaction in two-dimensional materials by first spatial Fourier harmonics
• Diamond monohydride: The most stable three-dimensional hydrocarbon
• GraphAne: From Synthesis to Applications