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

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

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.

Keywords: density functional theory single-walled carbon nanotube rhodium atom adsorption

Received: 22 January 2010
Revised: 25 March 2010
Accepted manuscript online:

PACS:	7115J
	7125W
	7120C
	7125

Fund: Project supported by the National Basic Research Programs of China (Grant No. 2006CB708612).

Cite this article:

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 2010 Chin. Phys. B 19 097104

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

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