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封装进过渡金属原子的单壁碳纳米管:密度泛函理论研究

刘曼 闫强 周丽萍 韩琴

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封装进过渡金属原子的单壁碳纳米管:密度泛函理论研究

刘曼, 闫强, 周丽萍, 韩琴

Transition metals encapsulated inside single wall carbon nanotubes:DFT calculations

Liu Man, Yan Qiang, Zhou Li-Ping, Han Qin
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  • 运用基于第一性原理的密度泛函理论(DFT)的非平衡格林函数(NEGF)方法对过渡金属原子嵌入后的单壁碳纳米管(SWCNT)的电子输运性质进行了研究. 构建并优化不同过渡金属原子填充进不同类型碳纳米管的模型,研究其对应的电荷和自旋传输性质. 发现所有体系都在费米面附近出现自旋相关的电导下降峰,数值为一个量子电导(2e2/h). 碳管内封装两个铁原子的体系,磁性状态的改变导致不同的电输运行为,这一性质提供了新的有前景的方法来检测原子尺度上的磁特性.
    The transport properties of a single wall carbon tube with transition metal atoms embedded in it are studied by using the first principles method based on the density functional theory and the nonequilibrium Green’s function. Different transition metal atoms filled in the carbon tube are investigated, and the respective charge and spin transport properties are studied. The conductance of the nanotube is found to be distinctive for different metal elements encapsulated, and quantized reductions of conductance can be seen by a quantum unit (2e2/h). In particular, nanotubes with two iron atoms encapsulated in display different I-V curves when the spins of the two iron atoms are in parallel and antiparallel states respectively. These results can be explained by spin-dependent scattering and charge transfer. The encapsulation may tailor the doping and add magnetic behavior to the carbon nanotubes, which would provide a new and promising approach to detect nanoscale magnetic activity.
    • 基金项目: 国家自然科学基金(批准号.11274238,11104197)和江苏省高校“青蓝工程”资助的课题.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11274238, 11104197), and the Qing Lan Project of Jiangsu Higher Education Institutions.
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    Iijima S 1991 Nature 354 56

    [2]

    Kong J, Yenilmez E, Tombler T W, Kim W, Dai H 2001 Phys. Rev. Lett. 87 106801

    [3]

    Jiang J, Dong J, Xing D Y 2003 Phys. Rev. Lett. 91 056802

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    Li R, Hu Y Z, Wang H, Zhang Y J 2008 Chin. Phys. B 17 4253

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    Huffman D R 1991 Phys. Today 44 22

    [7]

    Saito R, Dresselhuas M S, Dresselhuas G 1998 Physical Properties of Carbon Nanotubes (London: Imperial College Press) pp35-123

    [8]

    Zeng H, Hu H F, Wei J W, Xie F, Peng P 2006 Acta Phys. Sin. 55 4822 (in Chinese) [曾晖, 胡慧芳, 韦建卫, 谢芳, 彭平2006 55 4822]

    [9]

    Peng S, Cho K 2003 Nano Lett. 3 513

    [10]

    Ni M Y, Wang X L, Zeng Z 2009 Chin. Phys. B 18 357

    [11]

    Zhang L J, Hu H F, Wang Z Y, Wei Y, Jia J F 2010 Acta Phys. Sin. 59 527 (in Chinese) [张丽娟, 胡慧芳, 王志勇, 魏燕, 贾金凤2010 59 527]

    [12]

    García-Suárez V M, Ferrer J, Lambert C J 2006 Phys. Rev. Lett. 96 106804

    [13]

    Wang S F, Chen L Y, Zhang Y, Zhang J M, Xu K W 2010 Journal of Molecular Structure: Theochem. 962 108

    [14]

    Smeu M, Zahid F, Jaidann M, Abou-Rachid H 2011 J. Phys. Chem. C 115 10985

    [15]

    Xie Y, Zhang J M 2011 The European Physical Journal B 81 459

    [16]

    Diniz E M, Nunes R W, Chacham H, Mazzoni M S C 2010 Physical Review. B 81 153413

    [17]

    Wang L G, Zhang H Y, Wang C, Terence K S W 2010 Acta Phys. Sin. 59 536 (in Chinese)[王利光, 张鸿宇, 王畅Terence K S W 2010 59 536]

    [18]

    Li S L, Zhang J M 2011 Acta Phys. Sin. 60 078801 (in Chinese)[李姝丽, 张建民2011 60 078801]

    [19]

    Fan B B, Wang L N, Wen H J, Guan L, Wang H L, Zhang R 2011 Acta Phys. Sin. 60 012101 (in Chinese)[范冰冰, 王利娜, 温合静, 关莉, 王海龙, 张锐2011 60 012101]

    [20]

    Xie Y, Zhang J M 2011 Chin. Phys. B 20 127302

    [21]

    Zhou LP, Yang SW, Ng MF, Sullivan MB, Tan VB, Shen L 2008 Journal of the American Chemical Society 130 4023

    [22]

    Wang L G, Tagami K, Tsukada M 2003 A. Jpn. Phys. Soc. 58 7852786

    [23]

    Tagami K, Wang L G, Tsukada M 2004 Nano Lett. 4 209

    [24]

    Damle P S, Gosh A W, Datta S 2001 Phys. Rev. B 64 201403

    [25]

    Datta S 1995 Electronic Transport in Mesoscopic Systems (Cambridge:Cambridge University Press) p20

    [26]

    Perder J P, Zunger A 1981 Phys. Rev. B 23 5048

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出版历程
  • 收稿日期:  2013-12-05
  • 修回日期:  2013-12-26
  • 刊出日期:  2014-04-05

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