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带状碳单层与石墨基底之间相互作用的第一性原理计算

于冬琪 张朝晖

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带状碳单层与石墨基底之间相互作用的第一性原理计算

于冬琪, 张朝晖

First principles calculations of interaction between an armchair-edge graphene nanoribbon and its graphite substrate

Yu Dong-Qi, Zhang Zhao-Hui
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  • 利用基于密度泛函理论的第一性原理计算,研究边缘为Armchair型带状碳单层与石墨基底的相互作用,结果发现,其间的相互作用导致双方发生变形,带状碳单层的禁带宽度较其独立存在时有所减小,但石墨基底的作用并不改变其能带结构的基本特征.
    Based on the density functional theory, first principles calculations have been performed to study interaction of armchair-edge graphene nanoribbons and their graphite substrates. As a result, it has been found that the interaction gives rise to deformation of the graphene nanoribbons and the graphite substrates, and the deformed graphene nanoribbons have the energy band structures with band gaps smaller than those of the isolatedones.
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    Segall M D, Lindan P J D, Probert M J, Pichard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717

  • [1]

    Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666

    [2]

    J H, Kim P, Choi J Y, Hong B H 2009 Nature 457 706

    [3]

    Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V, Firsov A A 2005 Nature 438 197

    [4]

    Berger C, Song Z M, Li X B, Wu X S, Brown N, Didier M, Li T B, Joanna H, Alexei N, Edward H C, Philip N F, Walt A de Heer 2006 Science 312 1191

    [5]

    Zheng X H, Dai Z X, Wang X L, Zeng Z 2009 Acta Phys. Sin. 58 S259 (in Chinese)[郑小宏、戴振翔、王贤龙、曾 雉 2009 物理学报 58 S259]

    [6]

    Zhang Y B, Tan Y W, Stormer H L, Kim P 2005 Nature 438 201

    [7]

    Li X L, Wang X R, Zhang L, Lee S W, Dai H J 2008 Science 319 1229

    [8]

    Kim K S, Zhao Y, Jang H, Lee S Y, Kim J M, Kim K S, Ahn

    [9]

    Hayakawa K, Okano H, Kawase S, Yamamoto S 1973 J. Appl. Phys. 44 2575

    [10]

    Chang H P, Bard A J 1991 Langmuir 7 1143

    [11]

    Nakada K, Fujita M 1996 Phys. Rev. B 54 17954

    [12]

    Neto A H C, Guinea F, Peres N M R, Novoselov K S, Geim A K 2009 Rev. Mod. Phys. 81 109

    [13]

    Barone V, Hod O, Scuseria G E 2006 Nano Lett. 6 2748

    [14]

    Son Y W, Cohen M L, Louie S G 2006 Phys. Rev. Lett. 97 216803

    [15]

    Hu H X, Zhang Z H, Liu X H, Qiu M, Ding K H 2009 Acta Phys. Sin. 58 7156 (in Chinese)[胡海鑫、张振华、刘新海、邱 明、丁开和 2009 物理学报 58 7156]

    [16]

    Segall M D, Lindan P J D, Probert M J, Pichard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717

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  • PDF下载量:  967
  • 被引次数: 0
出版历程
  • 收稿日期:  2010-05-25
  • 修回日期:  2010-06-13
  • 刊出日期:  2011-03-15

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