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卷曲方式对Rh原子在单壁碳纳米管内外吸附的影响

刘莎 吴锋民 滕波涛 杨培芳

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卷曲方式对Rh原子在单壁碳纳米管内外吸附的影响

刘莎, 吴锋民, 滕波涛, 杨培芳

Helicity effects on Rh adsorption behavior inside and outside the single-wall carbon nanotubes

Liu Sha, Wu Feng-Min, Teng Bo-Tao, Yang Pei-Fang
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  • 碳纳米管曲率与卷曲方式是同时存在并影响金属原子在碳纳米管内外吸附行为的重要因素, 单独研究卷曲方式对金属吸附行为的影响较困难. 选取曲率相近、卷曲方式不同的扶手椅型(6, 6)、锯齿型(10, 0)与手性(8, 4)单壁碳纳米管(SWCNT), 利用密度泛函理论研究了Rh原子在SWCNT内外的吸附行为. 构型优化表明:由于SWCNT卷曲方式不同, 导致Rh原子在(6, 6),(10, 0)与(8, 4)SWCNT内外吸附的稳定构型不同; 不同卷曲方式亦使SWCNT与Rh原子相互作用的C原子不同, 导致Rh
    The curvature and the helicity of single-wall carbon nanotube (SWCNT) are the important factors which influence the adsorption behaviors of metal atoms inside and outside carbon tubes. However, it is difficult to investigate the separate effects of SWCNT helicity on the adsorption behaviors of metal atoms. In the present work, the armchair (6, 6), zigzag (10, 0), and chiral (8, 4) tubes with similar curvature are selected, then the Rh adsorption behaviors inside and outside the tubes are systematically investigated using the density functional theroy. Due to the different SWCNT helicities, the stable configurations of Rh atoms on tubes are different. The neighbor carbon atoms interacting with Rh atoms vary with tube helicity, therefore, the Rh adsorption energies for a similar configuration are also different. It indicates that the outer charge density of SWCNT is higher than the inner one. Different helicities lead to different charge density variations along the radial direction. Charge density difference shows that the orbital orientations of Rh adatom and the electrons obtained and lost are slightly different due to the different helicities. The bandstructure indicates that the doping band appears near the Fermi energy level. The (6, 6) tube with Rh adatom still exhibits metallicity. When Rh atoms are adsorbed inside the (10, 0) tube, the nanotube transforms from the semiconducting into the metallic one. However, the band gap reduces when Rh atoms adsorbed outside the tube. After the Rh adsorption, the (8, 4) tube band gap reduces.
    • 基金项目: 国家自然科学基金(批准号: 11079029)和浙江省自然科学基金重点项目(批准号: Z6090556)资助的课题.
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    Zhang B X, Yang C, Feng Y F, Yu Y 2009 Acta Phys. Sin. 58 4066 (in Chinese) [张变霞、杨 春、冯玉芳、余 毅 2009 物理学报 58 4066]

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    [22]

    Yuan S J, Kong Y, Wen F S, Li F S 2007 J. Phys.: Condens. Matter 19 466203

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    [24]

    Zhang G Y, Wang E G 2003 Appl. Phys. Lett. 82 1926

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    Won C Y, Joseph S, Aluru N R 2006 J. Chem. Phys. 125 114701

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    [29]

    Agrawal B K, Singh V, Pathak A, Srivastava R 2007 Phys. Rev. B 75 195421

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    Yang X B, Ni J 2005 Phys. Rev. B 71 165438

    [31]
    [32]
    [33]

    Chen G, Kawazoe Y 2006 Phys. Rev. B 73 125410

    [34]

    Yang P F, Hu J M, Teng B T, Wu F M, Jiang S Y 2009 Acta Phys. Sin. 58 3331 (in Chinese) [杨培芳、胡娟梅、滕波涛、吴锋民、蒋仕宇 2009 物理学报 58 3331]

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    Kresse G, Furthmuller J 1996 Comput. Mater. Sci. 6 15

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    Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169

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    [40]
    [41]

    Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671

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出版历程
  • 收稿日期:  2010-11-11
  • 修回日期:  2011-04-11
  • 刊出日期:  2011-04-05

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