Discrete breathers in graphane: Effect of temperature

被引：20

作者：

Baimova, J. A. ^{[1
,2
]}

Murzaev, R. T. ^{[2
]}

Lobzenko, I. P. ^{[2
,3
]}

Dmitriev, S. V. ^{[2
,4
]}

Zhou, Kun ^{[5
]}

机构：

[1] Russian Acad Sci, Inst Met Phys, Ural Branch, Ul S Kovalevskoi 18, Ekaterinburg 620137, Russia

[2] Russian Acad Sci, Inst Met Superplast Problems, Ul Khalturina 39, Ufa 450001, Bashkortostan, Russia

[3] Russian Acad Sci, Inst Mol & Crystal Phys, Ufa Res Ctr, Pr Oktyabrya 151, Ufa 450075, Bashkortostan, Russia

[4] Tomsk State Univ, Pr Lenina 36, Tomsk 634050, Russia

[5] Nanyang Technol Univ, Sch Mech & Aerosp Engn, Singapore 639798, Singapore

来源：

JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS | 2016年 / 122卷 / 05期

基金：

俄罗斯基础研究基金会; 俄罗斯科学基金会;

关键词：

REVERSIBLE HYDROGENATION; GRAPHENE SHEET; CARBON; STORAGE; RANGE; EDGE;

D O I：

10.1134/S1063776116040014

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The discrete breathers in graphane in thermodynamic equilibrium in the temperature range 50-600 K are studied by molecular dynamics simulation. A discrete breather is a hydrogen atom vibrating along the normal to a sheet of graphane at a high amplitude. As was found earlier, the lifetime of a discrete breather at zero temperature corresponds to several tens of thousands of vibrations. The effect of temperature on the decay time of discrete breathers and the probability of their detachment from a sheet of graphane are studied in this work. It is shown that closely spaced breathers can exchange energy with each other at zero temperature. The data obtained suggest that thermally activated discrete breathers can be involved in the dehydrogenation of graphane, which is important for hydrogen energetics.

引用

页码：869 / 873

页数：5

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