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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| Institution: | Institute of Condensed Matter Physics, Zhejiang Normal University, Jinhua 321004, China; College of Chemistry and Life Science, Zhejiang Normal University, Jinhua 321004, China; 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 |
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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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