Structure, stability and electronic properties of tricycle type graphane

被引：48

作者：

He, Chaoyu ^{[1
]}

Zhang, C. X. ^{[1
]}

Sun, L. Z. ^{[1
]}

Jiao, N. ^{[1
]}

Zhang, K. W. ^{[1
]}

Zhong, Jianxin ^{[1
]}

机构：

[1] Xiangtan Univ, Inst Quantum Engn & Micronano Energy Technol, Xiangtan 411105, Peoples R China

来源：

PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS | 2012年 / 6卷 / 11期

基金：

中国国家自然科学基金;

关键词：

graphene; hydrogenation; graphane; allotropes; nanostructures; density functional theory; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; BASIS-SET;

D O I：

10.1002/pssr.201206358

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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

引用

页码：427 / 429

页数：3

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