Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

Electronic structure and magnetism of single-layer trigonal graphene quantum dots with zigzag edges

Wang Yong-Long Pan Hong-Zhe Xu Ming Chen Li Sun Yuan-Yuan

Citation:

Electronic structure and magnetism of single-layer trigonal graphene quantum dots with zigzag edges

Wang Yong-Long, Pan Hong-Zhe, Xu Ming, Chen Li, Sun Yuan-Yuan
PDF
Get Citation

(PLEASE TRANSLATE TO ENGLISH

BY GOOGLE TRANSLATE IF NEEDED.)

  • The geometry, spin multiplicity, magnetic moment, electronic density of states and the spin density of single-layer trigonal graphene quantum dots with zigzag edges have been systematically investigated using density functional theory with the generalized gradient approximation under different sizes. The calculated results such as lattice constants are in good agreement with experimental data and indicate that the system behaves like metal, while the electrons with up spins occupy the Fermi energy. The influence of quantum size effect is remarkable in the system of small size. It is also found that the sp2 hybridization and nonbonding electrons play an important part in the single-layer trigonal graphene quantum dots, just like in graphene. The spin multiplicity and magnetic moment of the system increase with the increase of the system size. Based on our calculation, the total magnetic moment of the system mainly comes from the nonbonding electrons on the 2p orbital of the zigzag boundary. Our calculation may be helpful in designing devices based on trigonal graphene quantum dots.
    [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]

    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

    [3]

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

    [4]

    Tan C L, Tan Z B, Ma L, Chen J, Yang F, Qu F M, Liu G T, Yang H F, Yang C L, Lü L 2009 Acta Phys. Sin. 58 5726 (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 5726]

    [5]

    Hu H X, Zhang Z H, Liu X H, Qiu M, Ding K H 2009 Acta Phys. Sin. 58 7165 (in Chinese) [胡海鑫、 张振华、 刘新海、 邱 明、 丁开和 2009 物理学报 58 7165]

    [6]

    Tombros N, Jozsa C, Popinciuc M, Jonkman H T, Wees B J 2007 Nature 448 571

    [7]

    Ouyang F P, Xu Hui, Wei Chen 2008 Acta Phys. Sin. 57 1073 (in Chinese) [欧阳方平、 徐 慧、 魏 辰 2008 物理学报 57 1073]

    [8]

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

    [9]

    Ci L, Xu Z, Wang L, Gao W, Ding F, Kelly K F, Yakobson B I, Ajayan P M 2008 Nano Res. 1 116

    [10]

    Ezawa M 2006 Phys. Rev. B 73 045432

    [11]

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

    [12]

    Cervantes S F, Csányi G, Piscanec S, Ferrari A C 2008 Phys. Rev. B 77 165427

    [13]

    Ezawa M 2008 Phys. Rev. B 77 155411

    [14]

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

    [15]

    Fernández R J, Palacios J J 2007 Phys. Rev. Lett. 99 177204

    [16]

    Ezawa M 2007 Phys. Rev. B 76 245415

    [17]

    Di C A, Wei D C, Yu G, Liu Y Q, Guo Y L, Zhu D B 2008 Adv. Mater. 20 3289

    [18]

    Wei D C, Liu Y Q, Zhang H L, Huang L P, Wu B, Chen J Y, Yu G 2009 J. Am. Chem. Soc. 131 11147

    [19]

    Geim A K 2009 Science 324 530

    [20]

    Westervelt R M 2008 Science 320 324

    [21]

    Son Y, Cohen M L, Louie S G 2006 Nature 444 347

    [22]

    Kobayashi Y, Fukui K, Enoki T, Kusakabe K, Kaburagi Y 2005 Phys. Rev. B 71 193406

    [23]

    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 2009 Science 323 610

    [24]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [25]

    Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244

    [26]

    Delley B 1990 J. Chem. Phys. 92 508

    [27]

    Delley B 2000 J. Chem. Phys. 113 7756

    [28]

    Girit  , Meyer J C, Erni R, Rossell M D, Kisielowski C, Yang L, Park C H, Crommie M F, Cohen M L, Louie S G, Zettl A 2009 Science 323 1705

    [29]

    Huang L F, Li Y L, Ni M Y, Wang X L, Zhang G R, Zeng Z 2009 Acta Phys. Sin. 58 S306 (in Chinese) [黄良锋、 李延龄、 倪美燕、 王贤龙、 张国仁、 曾 雉 2009 物理学报 58 S306]

    [30]

    Lee C G, Wei X D, Kysar J W, Hone J 2008 Science 321 385

    [31]

    Yang Z, Yan Y L, Zhao W J, Lei X L, Ge G X, Luo Y H 2007 Acta Phys. Sin. 56 2590 (in Chinese) [杨 致、 闫玉丽、 赵文杰、 雷雪玲、 葛桂贤、 罗有华 2007 物理学报 56 2590]

    [32]

    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 熊 2009 物理学报 58 S259]

    [33]

    Lieb E H 1989 Phys. Rev. Lett. 62 1201

  • [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]

    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

    [3]

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

    [4]

    Tan C L, Tan Z B, Ma L, Chen J, Yang F, Qu F M, Liu G T, Yang H F, Yang C L, Lü L 2009 Acta Phys. Sin. 58 5726 (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 5726]

    [5]

    Hu H X, Zhang Z H, Liu X H, Qiu M, Ding K H 2009 Acta Phys. Sin. 58 7165 (in Chinese) [胡海鑫、 张振华、 刘新海、 邱 明、 丁开和 2009 物理学报 58 7165]

    [6]

    Tombros N, Jozsa C, Popinciuc M, Jonkman H T, Wees B J 2007 Nature 448 571

    [7]

    Ouyang F P, Xu Hui, Wei Chen 2008 Acta Phys. Sin. 57 1073 (in Chinese) [欧阳方平、 徐 慧、 魏 辰 2008 物理学报 57 1073]

    [8]

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

    [9]

    Ci L, Xu Z, Wang L, Gao W, Ding F, Kelly K F, Yakobson B I, Ajayan P M 2008 Nano Res. 1 116

    [10]

    Ezawa M 2006 Phys. Rev. B 73 045432

    [11]

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

    [12]

    Cervantes S F, Csányi G, Piscanec S, Ferrari A C 2008 Phys. Rev. B 77 165427

    [13]

    Ezawa M 2008 Phys. Rev. B 77 155411

    [14]

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

    [15]

    Fernández R J, Palacios J J 2007 Phys. Rev. Lett. 99 177204

    [16]

    Ezawa M 2007 Phys. Rev. B 76 245415

    [17]

    Di C A, Wei D C, Yu G, Liu Y Q, Guo Y L, Zhu D B 2008 Adv. Mater. 20 3289

    [18]

    Wei D C, Liu Y Q, Zhang H L, Huang L P, Wu B, Chen J Y, Yu G 2009 J. Am. Chem. Soc. 131 11147

    [19]

    Geim A K 2009 Science 324 530

    [20]

    Westervelt R M 2008 Science 320 324

    [21]

    Son Y, Cohen M L, Louie S G 2006 Nature 444 347

    [22]

    Kobayashi Y, Fukui K, Enoki T, Kusakabe K, Kaburagi Y 2005 Phys. Rev. B 71 193406

    [23]

    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 2009 Science 323 610

    [24]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [25]

    Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244

    [26]

    Delley B 1990 J. Chem. Phys. 92 508

    [27]

    Delley B 2000 J. Chem. Phys. 113 7756

    [28]

    Girit  , Meyer J C, Erni R, Rossell M D, Kisielowski C, Yang L, Park C H, Crommie M F, Cohen M L, Louie S G, Zettl A 2009 Science 323 1705

    [29]

    Huang L F, Li Y L, Ni M Y, Wang X L, Zhang G R, Zeng Z 2009 Acta Phys. Sin. 58 S306 (in Chinese) [黄良锋、 李延龄、 倪美燕、 王贤龙、 张国仁、 曾 雉 2009 物理学报 58 S306]

    [30]

    Lee C G, Wei X D, Kysar J W, Hone J 2008 Science 321 385

    [31]

    Yang Z, Yan Y L, Zhao W J, Lei X L, Ge G X, Luo Y H 2007 Acta Phys. Sin. 56 2590 (in Chinese) [杨 致、 闫玉丽、 赵文杰、 雷雪玲、 葛桂贤、 罗有华 2007 物理学报 56 2590]

    [32]

    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 熊 2009 物理学报 58 S259]

    [33]

    Lieb E H 1989 Phys. Rev. Lett. 62 1201

  • [1] Dai Xue-Feng, Gong Tong. Decoupling of Majorana bound states in T-shaped double-quantum-dot structure with ferromagnetic leads. Acta Physica Sinica, 2024, 73(5): 057301. doi: 10.7498/aps.73.20231434
    [2] Cui Yang, Li Jing, Zhang Lin. Electronic structure of graphene nanoribbons under external electric field by density functional tight binding. Acta Physica Sinica, 2021, 70(5): 053101. doi: 10.7498/aps.70.20201619
    [3] Wang Shao-Xia, Zhao Xu-Cai, Pan Duo-Qiao, Pang Guo-Wang, Liu Chen-Xi, Shi Lei-Qian, Liu Gui-An, Lei Bo-Cheng, Huang Yi-Neng, Zhang Li-Li. First principle study of influence of transition metal (Cr, Mn, Fe, Co) doping on magnetism of TiO2. Acta Physica Sinica, 2020, 69(19): 197101. doi: 10.7498/aps.69.20200644
    [4] Wang Xin, Li Hua, Dong Zheng-Chao, Zhong Chong-Gui. Magnetism and electronic properties of LiFeAs superconducting thin filma under two-dimensional strains effect. Acta Physica Sinica, 2019, 68(2): 027401. doi: 10.7498/aps.68.20180957
    [5] Wang Xiao, Huang Sheng-Xiang, Luo Heng, Deng Lian-Wen, Wu Hao, Xu Yun-Chao, He Jun, He Long-Hui. First-principles study of electronic structure and optical properties of nickel-doped multilayer graphene. Acta Physica Sinica, 2019, 68(18): 187301. doi: 10.7498/aps.68.20190523
    [6] Yang Guang-Min, Liang Zhi-Cong, Huang Hai-Hua. The first-principle calculation on the Li cluster adsorbed on graphene. Acta Physica Sinica, 2017, 66(5): 057301. doi: 10.7498/aps.66.057301
    [7] Qin Zhi-Hui. Recent progress of graphene-like germanene. Acta Physica Sinica, 2017, 66(21): 216802. doi: 10.7498/aps.66.216802
    [8] Yao Zhong-Yu, Sun Li, Pan Meng-Mei, Sun Shu-Juan. First-principle studies of half-metallicities and magnetisms of the semi-Heusler alloys CoCrTe and CoCrSb. Acta Physica Sinica, 2016, 65(12): 127501. doi: 10.7498/aps.65.127501
    [9] Ye Peng-Fei, Chen Hai-Tao, Bu Liang-Min, Zhang Kun, Han Jiu-Rong. Synthesis of SnO2 quantum dots/graphene composite and its photocatalytic performance. Acta Physica Sinica, 2015, 64(7): 078102. doi: 10.7498/aps.64.078102
    [10] Wei Zhe, Yuan Jian-Mei, Li Shun-Hui, Liao Jian, Mao Yu-Liang. Density functional study on the electronic and magnetic properties of two-dimensional hexagonal boron nitride containing vacancy. Acta Physica Sinica, 2013, 62(20): 203101. doi: 10.7498/aps.62.203101
    [11] Yao Zhi-Dong, Li Wei, Gao Xian-Long. Electronic properties on the point vacancy of armchair edged graphene quantum dots. Acta Physica Sinica, 2012, 61(11): 117105. doi: 10.7498/aps.61.117105
    [12] Yao Zhong-Yu, Fu Jun, Gong Shao-Hua, Zhang Yue-Sheng, Yao Kai-Lun. Influence of lattice uniform strain on half-metallicity and magnetism of zinc-blende CrS and CrSe. Acta Physica Sinica, 2011, 60(12): 127103. doi: 10.7498/aps.60.127103
    [13] Luo Li-Jin, Zhong Chong-Gui, Fang Jing-Huai, Zhao Yong-Lin, Zhou Peng-Xia, Jiang Xue-Fan. Responses of electronic structure and magnetism to tetragonal distortion and their influence on pressure for the Heusler alloy Mn2 NiAl. Acta Physica Sinica, 2011, 60(12): 127502. doi: 10.7498/aps.60.127502
    [14] Wang Yu-Mei, Pei Hui-Xia, Ding Jun, Wen Li-Wei. First-principles study of magnetism and electronic structureof Sb-containing half-Heusler alloys. Acta Physica Sinica, 2011, 60(4): 047110. doi: 10.7498/aps.60.047110
    [15] Li Li-Min, Pan Hai-Bin, Yan Wen-Sheng, Xu Peng-Shou, Wei Shi-Qiang, Chen Xiu-Fang, Xu Xian-Gang, Kang Chao-Yang, Tang Jun. Preparation of graphene on different-polarity 6H-SiC substrates and the study of their electronic structures. Acta Physica Sinica, 2011, 60(4): 047302. doi: 10.7498/aps.60.047302
    [16] Gao Shuang-Hong, Ren Zhao-Yu, Guo Ping, Zheng Ji-Ming, Du Gong-He, Wan Li-Juan, Zheng Lin-Lin. Magnetic properties and excited states of thegraphene quantum dots. Acta Physica Sinica, 2011, 60(4): 047105. doi: 10.7498/aps.60.047105
    [17] Zhang Yu, Liu Yong-Jun, Liu Xian-Feng, Jiang Xue-Fan. Electronic structure and magnetism of the double perovskite SrKFeWO6. Acta Physica Sinica, 2010, 59(5): 3432-3437. doi: 10.7498/aps.59.3432
    [18] Zhang Jia-Hong, Ma Rong, Liu Su, Liu Mei. First-principles calculations on the superconductivity and magnetism of doping MgCNi3. Acta Physica Sinica, 2006, 55(9): 4816-4821. doi: 10.7498/aps.55.4816
    [19] Shi Yi-Sheng. Theoretical study of the structure and magnetism of Fe1-xPdx alloys. Acta Physica Sinica, 2003, 52(4): 993-998. doi: 10.7498/aps.52.993
    [20] TAN MING-QIU, TAO XIANG-MING, HE JUN-HUI. FIRST-PRINCIPLES STUDY ON THE ELECTRONIC AND MAGNETIC PROPERTIES OF PEROVSKITE RUTHENATE SrRuO3. Acta Physica Sinica, 2001, 50(11): 2203-2207. doi: 10.7498/aps.50.2203
Metrics
  • Abstract views:  8138
  • PDF Downloads:  1935
  • Cited By: 0
Publishing process
  • Received Date:  05 January 2010
  • Accepted Date:  18 January 2010
  • Published Online:  15 September 2010

/

返回文章
返回