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石墨烯量子点的磁性及激发态性质

高双红 任兆玉 郭平 郑继明 杜恭贺 万丽娟 郑琳琳

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石墨烯量子点的磁性及激发态性质

高双红, 任兆玉, 郭平, 郑继明, 杜恭贺, 万丽娟, 郑琳琳

Magnetic properties and excited states of thegraphene quantum dots

Gao Shuang-Hong, Ren Zhao-Yu, Guo Ping, Zheng Ji-Ming, Du Gong-He, Wan Li-Juan, Zheng Lin-Lin
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  • 利用密度泛函理论在B3LYP/6-31G(d)基组水平上研究了具有zigzag边界的石墨烯量子点,结果表明不同大小的石墨烯量子点的基态都是具有磁性的自旋三重态.其磁性一方面来源于zigzag边界上占有凸出位置的碳原子,另一方面来源于带有孤对电子的碳原子.从整体上看,除6b结构外,其他结构的能隙随着苯环数量的增加逐渐减小,而附加电荷却使体系能隙明显减小.用含时密度泛函理论(TD-DFT)对能隙为3.83 eV的由六个苯环排列成的三角形结构进行了激发态的计算,发现第十七激发态强度最大,能量为3.93 eV,对
    We use the density functional theory B3LYP/6-31G(d) to study the graphene quantum dots with zigzag edges. The result shows that the ground states of different size graphene quantum dots are all ferromagnetic spin-triplet states. The magnetic properties orignate both from the boundary carbon atom occuping protruding position, and from the carbon atom with unpaired electron. On the whole, the energy gap of other structures decreases with the increase of the number of benzene rings as excepted for the structure of 6b, and the system energy gap decreases significantly by the added charges. In addition, using time-dependent density functional theory (TD-DFT), the excited states of the triangular structure composed of six carbon rings which have an energy gap is 3.83 eV are calculated, and the results show that the 17th excited state has the greatest excitation strength, the excitation energy is 3.93 eV, corresponding to a wavelength of 315.8 nm, close to experimental result.
    • 基金项目: 国家重点基础研究发展计划(批准号:2009CB626611),国家自然科学基金(批准号:10974152),国家自然科学基金青年科学基金(批准号:10904123),西北大学研究生科研实验类项目(批准号:09YSY13)资助的课题.
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    Somnath Bhowmick, Vijay B Shenoy 2008 Chem. Phys. 128 244717

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

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    Ponomarenko L A, Schedin F, Katsnelson M I, Yang R, Hill E W, Novoselov K S, Geim A K 2008 Science 320 356

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    Pan D Y, Zhang J C, Li Z, Wu M H 2010 Adv. Mater. 22 734

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    Rothberg L J, Lovinger A J 1996 J. Mater. Res. 11 3174

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    Wang W L, Meng S, Kairas E 2008 Nano Lett. 8 241

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    Fernandez-Rossier J, Palacios J J 2007 Phys. Rev. Lett. 99 177204

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    Wang W L, Meng S, Kairas E 2008 Nano Lett. 8 241

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    Ezawa M 2007 Phys. Rev. B 76 245415

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    Hod O, Barone V, Scuseria G E 2008 Phys. Rev. B 77 035411

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

    [22]

    Ouyang F P, Xu H, Wei C 2007 Acta Phys. Sin. 56 1073 (in Chinese) [欧阳方平、徐 慧、魏 辰 2007 物理学报 56 1073]

    [23]

    Kusakabe K, Maruyama M 2003 Phys. Rev. B 67 092406

    [24]

    Son Y W, Cohen M L, Louie S G 2006 Nature (London) 444 347

    [25]

    Pisani L, Chan J A, Montanari B, Harrison N M 2007 Phys. Rev. B 75 064418

    [26]

    Huang B, Liu F, Wu J, Gu B L, Duan W 2008 Phys. Rev. B 77 153411

    [27]

    Yu D, Lupton E M, Liu M, Liu W, Liu F 2008 Nano Res. 1 56

    [28]

    Toshiaki E, Kazuyuki T 2009 Solid State Communications 149 1144

    [29]

    Kusakabe K, Maruyama M 2003 Phys. Rev. B 67 092406

    [30]

    Yoshioka H 2003 J. Phys. Soc. Jpn. 72 2145

    [31]

    Ljubisa R Radovic, Bradley B 2005 J. Am. Chem. Soc. 127 5917

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  • [1]

    Novoselov K S, Jiang Z, Zhang Y, S V Morozov, Stormer H L, Zeitler U, Maan J C, Boebinger G S, Kim P, Geim A K 2007 Science 315 1379

    [2]

    Novoselov K S, McCann E, Morozov S V, Falko V I, Katsnel-son M I, Zeitler U, D Jiang, F Schedin, Geim A K 2006 Nat. Phys. 2 177

    [3]

    Morozov S V, Novoselov K S, Katsnelson M I, Schedin F, Ponomarenko L A, Jiang D, Geim A K 2006 Phys. Rev. Lett. 97 016801

    [4]

    Katsnelson M I, Novoselov K S, Geim A K 2006 Nat. Phys. 2 620

    [5]

    Hill E W, Geim A K, Novoselov K, Schedin F, Blake P 2006 IEEE Trans. Magn. 42 2694

    [6]

    Schedin F, Geim A K, Morozov S V, Hill E W, Blake P, Katsnelson M I, Novoselov K S 2007 Nat. Mater. 6 652

    [7]

    Berger C, Song Z, Li T, Li X, Ogbazghi A, Feng R, Dai Z, Marchenkov A, Conrad E, First P, deHeer W 2004 Phys. Chem. B 108 19912

    [8]

    Eda G, Lin Y Y, Mattevi C, Yamaguchi H, Chen H A, Chen I-S, Chen C W, Chhowalla M 2009 Adv. Mater. 21 1

    [9]

    Somnath Bhowmick, Vijay B Shenoy 2008 Chem. Phys. 128 244717

    [10]

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

    [11]

    Tan C L, Tan Z B, Ma L, Chen J, Yang F, Qu F M, Liu G T, Yang H F, Yang C L, Lu L 2009 Acta Phys. sin. 58 8 (in Chinese) [谭长玲、谭振兵、马 丽、陈 军、杨 帆、屈凡明、刘广同、杨海方、杨昌黎、吕 力 2009 物理学报 58 8]

    [12]

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

    [13]

    Ponomarenko L A, Schedin F, Katsnelson M I, Yang R, Hill E W, Novoselov K S, Geim A K 2008 Science 320 356

    [14]

    Pan D Y, Zhang J C, Li Z, Wu M H 2010 Adv. Mater. 22 734

    [15]

    Rothberg L J, Lovinger A J 1996 J. Mater. Res. 11 3174

    [16]

    Wang W L, Meng S, Kairas E 2008 Nano Lett. 8 241

    [17]

    Fernandez-Rossier J, Palacios J J 2007 Phys. Rev. Lett. 99 177204

    [18]

    Wang W L, Meng S, Kairas E 2008 Nano Lett. 8 241

    [19]

    Ezawa M 2007 Phys. Rev. B 76 245415

    [20]

    Hod O, Barone V, Scuseria G E 2008 Phys. Rev. B 77 035411

    [21]

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

    [22]

    Ouyang F P, Xu H, Wei C 2007 Acta Phys. Sin. 56 1073 (in Chinese) [欧阳方平、徐 慧、魏 辰 2007 物理学报 56 1073]

    [23]

    Kusakabe K, Maruyama M 2003 Phys. Rev. B 67 092406

    [24]

    Son Y W, Cohen M L, Louie S G 2006 Nature (London) 444 347

    [25]

    Pisani L, Chan J A, Montanari B, Harrison N M 2007 Phys. Rev. B 75 064418

    [26]

    Huang B, Liu F, Wu J, Gu B L, Duan W 2008 Phys. Rev. B 77 153411

    [27]

    Yu D, Lupton E M, Liu M, Liu W, Liu F 2008 Nano Res. 1 56

    [28]

    Toshiaki E, Kazuyuki T 2009 Solid State Communications 149 1144

    [29]

    Kusakabe K, Maruyama M 2003 Phys. Rev. B 67 092406

    [30]

    Yoshioka H 2003 J. Phys. Soc. Jpn. 72 2145

    [31]

    Ljubisa R Radovic, Bradley B 2005 J. Am. Chem. Soc. 127 5917

    [32]

    Zhao X H, Liu F Y, Zhou L C, Li Y Z, Chen M D 2010 J. Lumin. 3 7

    [33]

    Wei Y, Tong G P 2009 Acta Phys. Sin. 58 3 (in Chinese) [韦 勇、童国平 2009 物理学报 58 3]

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出版历程
  • 收稿日期:  2010-05-31
  • 修回日期:  2010-06-25
  • 刊出日期:  2011-02-05

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