Diamond-like C2H nanolayer, diamane: Simulation of the structure and properties

被引:191
作者
Chernozatonskii, L. A. [1 ]
Sorokin, P. B. [1 ,2 ]
Kvashnin, A. G. [2 ]
Kvashnin, D. G. [2 ]
机构
[1] Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
[2] Siberian Fed Univ, Krasnoyarsk 660041, Russia
基金
俄罗斯基础研究基金会;
关键词
INITIO MOLECULAR-DYNAMICS; HYDROGENATION;
D O I
10.1134/S0021364009140112
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We consider a new C2H nanostructure based on bilayer graphene transformed under the covalent bond of hydrogen atoms adsorbed on its external surface, as well as compounds of carbon atoms located opposite each other in neighboring layers. They constitute a "film" of the aOE (c) 111 > diamond with a thickness of less than 1 nm, which is called diamane. The energy characteristics and electron spectra of diamane, graphene, and diamond are calculated using the density functional theory and are compared with each other. The effective Young's moduli and destruction thresholds of diamane and graphene membranes are determined by the molecular dynamics method. It is shown that C2H diamane is more stable than CH graphane, its dielectric "gap" is narrower than the band gap of bulk diamond (by 0.8 eV) and graphane (by 0.3 eV), and is harder and more brittle than the latter.
引用
收藏
页码:134 / 138
页数:5
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