Structure, stability and electronic properties of tricycle type graphane

• Published in: Physica status solidi. PSS-RRL. Rapid research letters 2012-11, Vol.6 (11), p.427-429
• Main Authors: He, Chaoyu, Zhang, C. X., Sun, L. Z., Jiao, N., Zhang, K. W., Zhong, Jianxin
• Format: Article
• Language: English
• Subjects: allotropes; density functional theory; graphane; graphene; Hydrogenation; nanostructures; Systems stability
• ISSN: 1862-6254; 1862-6270
• DOI: 10.1002/pssr.201206358

We propose a new allotrope of graphane (named as ‘tricycle') with equivalent 4up/2down UUUDUD hydrogenation in each six‐carbon ring, which can be considered as the combination of previously proposed 3up/3down chair graphane and stirrup graphane. We find that tricycle graphane is more stable than stirrup graphane and its negative Gibbs free energy (–91 meV/atom) is very close to that of the most stable chair one (–103 meV/atom). Investigations on its vibrational property confirm its dynamical stability. Such a new two‐dimensional hydrocarbon may be produced in the process of graphene hydrogenation with a relatively high probability due to its remarkable stability. Tricycle graphane with 4up/2down (UUUDUD) hydrogenation in each hexagonal carbon ring, which can be considered as the combination of chair (3up/3down: UDUDUD) and stirrup (3up/3down: UUUDDD) graphane. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) A new graphane allotrope with a 4up/2down configuration is proposed and named as tricycle, which can be considered as the combination of the 3up/3down chair and stirrup graphanes. Tricycle graphane possesses remarkable stability comparable to the most stable chair indicating its high probability to coexist with chair graphane in the process of graphene hydrogenation.