Structural, curvature and electronic properties of Rh adsorption on armchair single-walled carbon nanotube |
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Authors: | Yang Pei-Fang Wu Feng-Min Teng Bo-Tao Liu Sha and Jiang Jian-Zhong |
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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. |
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Keywords: | density functional theory single-walled carbon nanotube rhodium atom adsorption |
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