中国物理B ›› 2010, Vol. 19 ›› Issue (9): 97104-097104.doi: 10.1088/1674-1056/19/9/097104

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Structural, curvature and electronic properties of Rh adsorption on armchair single-walled carbon nanotube

滕波涛1, 杨培芳2, 吴锋民2, 刘莎2, 蒋健中3   

  1. (1)College of Chemistry and Life Science, Zhejiang Normal University, Jinhua 321004, China; (2)Institute of Condensed Matter Physics, Zhejiang Normal University, Jinhua 321004, China; (3)International Center for New-Structured Materials (ICNSM), Zhejiang University and Laboratory of New-Structured Materials, Department of Materials Science and Engineering, College of Materials Science and Chemical Engineering, Zhejiang University, Hangzhou 310027, China
  • 收稿日期:2010-01-22 修回日期:2010-03-25 出版日期:2010-09-15 发布日期:2010-09-15
  • 基金资助:
    Project supported by the National Basic Research Programs of China (Grant No. 2006CB708612).

Structural, curvature and electronic properties of Rh adsorption on armchair single-walled carbon nanotube

Yang Pei-Fang(杨培芳)a), Wu Feng-Min(吴锋民)a)†, Teng Bo-Tao(滕波涛)b), Liu Sha(刘莎)a), and Jiang Jian-Zhong(蒋健中)c)‡   

  1. a  Institute of Condensed Matter Physics, Zhejiang Normal University, Jinhua 321004, China; b  College of Chemistry and Life Science, Zhejiang Normal University, Jinhua 321004, China; c  International Center for New-Structured Materials (ICNSM), Zhejiang University and Laboratory of New-Structured Materials, Department of Materials Science and Engineering, College of Materials Science and Chemical Engineering, Zhejiang University, Hangzhou 310027, China
  • Received:2010-01-22 Revised:2010-03-25 Online:2010-09-15 Published:2010-09-15
  • Supported by:
    Project supported by the National Basic Research Programs of China (Grant No. 2006CB708612).

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摘要： This paper systematically studies the rolling effects of the (n, n) single-wall carbon nanotubes (SWCNT) with different curvatures on Rh adsorption behaviours by using density functional theory. The outside charge densities of SWCNTs are found to be higher than those inside, and the differences decrease with the increase of the tube radius. This electronic property led to the discovery that the outside adsorption energies are higher than the inside ones, and that the differences are reduced with the increase of the tube radius. Partial density of states and charge density difference indicate that these strong interactions induce electron transfer between Rh atoms and SWCNTs.

Abstract: This paper systematically studies the rolling effects of the (n, n) single-wall carbon nanotubes (SWCNT) with different curvatures on Rh adsorption behaviours by using density functional theory. The outside charge densities of SWCNTs are found to be higher than those inside, and the differences decrease with the increase of the tube radius. This electronic property led to the discovery that the outside adsorption energies are higher than the inside ones, and that the differences are reduced with the increase of the tube radius. Partial density of states and charge density difference indicate that these strong interactions induce electron transfer between Rh atoms and SWCNTs.

Key words: density functional theory, single-walled carbon nanotube, rhodium atom, adsorption

中图分类号: 

  • 7115J