Mechanical properties of fully hydrogenated graphene sheets

被引：31

作者：

Ansari, R. ^{[1
]}

Mirnezhad, M. ^{[1
]}

Rouhi, H. ^{[1
]}

机构：

[1] Univ Guilan, Dept Mech Engn, Rasht, Guilan, Iran

来源：

SOLID STATE COMMUNICATIONS | 2015年 / 201卷

关键词：

Graphane; Mechanical properties; Density functional theory; GENERALIZED GRADIENT APPROXIMATION; TRANSPORT-PROPERTIES; SINGLE;

D O I：

10.1016/j.ssc.2014.10.002

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Graphane is a two-dimensional structure consisting of a flat monolayer graphene sheet fully covered with hydrogen atoms attached to its carbon atoms in an alternating pattern. The unique properties of graphane make it suitable for different applications. In this paper, the mechanical properties of the most stable conformer of graphane, the so-called chair-like, are extensively investigated using density functional theory (DFT) scheme within the framework of the generalized gradient approximation (GGA) and the well-known Perdew-Burke-Emzerhof (PBE) exchange correlation. It is shown that the hydrogenation has significant influences on the mechanical properties of graphene sheet. In particular, it is found that the elastic, bulk and shear moduli and Poisson's ratio of the chair-graphane are significantly smaller than those of graphene. (C) 2014 Elsevier Ltd. All rights reserved.

引用

页码：1 / 4

页数：4

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