Journal
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
Volume 6, Issue 11, Pages 427-429Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssr.201206358
Keywords
graphene; hydrogenation; graphane; allotropes; nanostructures; density functional theory
Funding
- National Natural Science Foundation of China [11074211, 10874143, 10974166]
- National Basic Research Program of China [2012CB921303]
- Cultivation Fund of the Key Scientific and Technical Innovation Project
- Program for New Century Excellent Talents in University [NCET-10-0169]
- Scientific Research Fund of Hunan Provincial Education Department [10K065, 10A118, 09K033]
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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. [GRAPHICS] 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. (c) 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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