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

doi:10.1088/1674-1056/19/9/097104

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

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)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)‡

^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).

摘要/Abstract

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

杨培芳, 吴锋民, 滕波涛, 刘莎, 蒋健中. Structural, curvature and electronic properties of Rh adsorption on armchair single-walled carbon nanotube[J]. 中国物理B, 2010, 19(9): 97104-097104.

Yang Pei-Fang(杨培芳), Wu Feng-Min(吴锋民), Teng Bo-Tao(滕波涛), Liu Sha(刘莎), and Jiang Jian-Zhong(蒋健中). Structural, curvature and electronic properties of Rh adsorption on armchair single-walled carbon nanotube[J]. Chin. Phys. B, 2010, 19(9): 97104-097104.

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

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

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