Structure, stability and electronic properties of tricycle type graphane

TL;DR

This paper introduces a new stable allotrope of graphane called tricycle graphane, characterized by a unique hydrogenation pattern, and systematically studies its stability and electronic properties using first-principles calculations.

Contribution

The study proposes a novel tricycle graphane allotrope with a distinct hydrogenation pattern and demonstrates its stability and electronic similarities to other known allotropes.

Findings

Tricycle graphane is stable and energetically comparable to chair graphane.

Its electronic properties are similar to other graphane allotropes.

High probability of formation during graphene hydrogenation.

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.