Enhanced stability of hydrogen atoms at the graphene/graphane interface of nanoribbons

被引：43
作者：
Ao, Z. M. [1 ]
Hernandez-Nieves, A. D. [2 ,3 ]
Peeters, F. M. [2 ]
Li, S. [1 ]
机构：
[1] Univ New S Wales, Sch Mat Sci & Engn, Sydney, NSW 2052, Australia
[2] Univ Antwerp, Dept Fys, B-2020 Antwerp, Belgium
[3] Ctr Atom Bariloche, Rio Negro, Argentina
来源：
APPLIED PHYSICS LETTERS | 2010年 / 97卷 / 23期
关键词：
GRAPHENE; ADSORPTION; GRAPHANE; BOND;
D O I：
10.1063/1.3525377
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
The thermal stability of graphene/graphane nanoribbons (GGNRs) is investigated using density functional theory. It is found that the energy barriers for the diffusion of hydrogen atoms on the zigzag and armchair interfaces of GGNRs are 2.86 and 3.17 eV, respectively, while the diffusion barrier of an isolated H atom on pristine graphene was only similar to 0.3 eV. These results unambiguously demonstrate that the thermal stability of GGNRs can be enhanced significantly by increasing the hydrogen diffusion barriers through graphene/graphane interface engineering. This may provide new insights for viable applications of GGNRs. (C) 2010 American Institute of Physics. [doi:10.1063/1.3525377]
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页数：3
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共 24 条
  • [1] ANOMALOUS BOND OF MONOLAYER GRAPHITE ON TRANSITION-METAL CARBIDE SURFACES
    AIZAWA, T
    SOUDA, R
    OTANI, S
    ISHIZAWA, Y
    OSHIMA, C
    [J]. PHYSICAL REVIEW LETTERS, 1990, 64 (07) : 768 - 771
  • [2] Electric field: A catalyst for hydrogenation of graphene
    Ao, Z. M.
    Peeters, F. M.
    [J]. APPLIED PHYSICS LETTERS, 2010, 96 (25)
  • [3] Balog R, 2010, NAT MATER, V9, P315, DOI [10.1038/nmat2710, 10.1038/NMAT2710]
  • [4] Modeling of hydrogen and hydroxyl group migration on graphene
    Boukhvalov, D. W.
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010, 12 (47) : 15367 - 15371
  • [5] From molecules to solids with the DMol3 approach
    Delley, B
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (18) : 7756 - 7764
  • [6] Control of Graphene's Properties by Reversible Hydrogenation: Evidence for Graphane
    Elias, D. C.
    Nair, R. R.
    Mohiuddin, T. M. G.
    Morozov, S. V.
    Blake, P.
    Halsall, M. P.
    Ferrari, A. C.
    Boukhvalov, D. W.
    Katsnelson, M. I.
    Geim, A. K.
    Novoselov, K. S.
    [J]. SCIENCE, 2009, 323 (5914) : 610 - 613
  • [7] SYNCHRONOUS-TRANSIT METHOD FOR DETERMINING REACTION PATHWAYS AND LOCATING MOLECULAR TRANSITION-STATES
    HALGREN, TA
    LIPSCOMB, WN
    [J]. CHEMICAL PHYSICS LETTERS, 1977, 49 (02) : 225 - 232
  • [8] Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
    Hammer, B
    Hansen, LB
    Norskov, JK
    [J]. PHYSICAL REVIEW B, 1999, 59 (11) : 7413 - 7421
  • [9] Electron Transport in Disordered Graphene Nanoribbons
    Han, Melinda Y.
    Brant, Juliana C.
    Kim, Philip
    [J]. PHYSICAL REVIEW LETTERS, 2010, 104 (05)
  • [10] Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
    Henkelman, G
    Jónsson, H
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (22) : 9978 - 9985
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