Effect of the Dehydrogenation of Graphane on Its Mechanical and Electronic Properties
- 作者: Openov L.1, Podlivaev A.1
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隶属关系:
- National Nuclear Research University “MEPhI”
- 期: 卷 52, 编号 6 (2018)
- 页面: 760-765
- 栏目: Carbon Systems
- URL: https://journals.rcsi.science/1063-7826/article/view/203515
- DOI: https://doi.org/10.1134/S1063782618060179
- ID: 203515
如何引用文章
详细
The effect of the desorption of hydrogen on the mechanical characteristics and electronic structure of the armchair conformation of graphane is studied in the context of the nonorthogonal tight-binding model. It is shown that the mechanical stiffness and the Poisson ratio nonmonotonically depend on the hydrogen content and take minimum values at a hydrogen vacancy content of ~50% and ~30%, respectively. As hydrogen is desorbed, the characteristic peaks of the phonon density of states are rapidly reduced. In the initial stage of desorption, local energy levels are formed in the band gap. As the number of hydrogen vacancies is increased, these levels form an impurity band, in which the Fermi level is located.
作者简介
L. Openov
National Nuclear Research University “MEPhI”
Email: AIPodlivayev@mephi.ru
俄罗斯联邦, Moscow, 115409
A. Podlivaev
National Nuclear Research University “MEPhI”
编辑信件的主要联系方式.
Email: AIPodlivayev@mephi.ru
俄罗斯联邦, Moscow, 115409