Chair and Twist-Boat Membranes in Hydrogenated Graphene
Chair and Twist-Boat Membranes in Hydrogenated Graphene
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DOI：
10.1021/nn901317d
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发表时间：
2009-12-01
期刊：
影响因子：
17.1
通讯作者：
Wang, Xiao-Qian
中科院分区：
文献类型：
--
作者：
Samarakoon, Duminda K.;Wang, Xiao-Qian
石墨烯是一种二维体系，由完全饱和的碳原子组成的单一平面层组成，最近通过氢化石墨烯膜在实验上实现了这一点。我们已经研究了椅子，船，扭曲船石墨烷结构的稳定性，使用第一性原理密度泛函计算。我们的研究结果表明，局部稳定的扭船膜显着有助于实验观察到的晶格收缩。石墨烷纳米带的带隙随带宽的增加而单调减小，且对边缘结构不敏感。这些结果对未来氢化石墨烯应用的影响进行了讨论，
Graphane is a two-dimensional system consisting of a single planar layer of fully saturated carbon atoms, which has recently been realized experimentally through hydrogenation of graphene membranes. We have studied the stability of chair, boat, and twist-boat graphane structures using first-principles density functional calculations. Our results indicate that locally stable twist-boat membranes significantly contribute to the experimentally observed lattice contraction. The band gaps of graphane nanoribbons decrease monotonically with the increase of the ribbon width and are insensitive to the edge structure. The implications of these results for future hydrogenated graphene applications are discussed,