中国物理B ›› 2010, Vol. 19 ›› Issue (9): 97104-097104.doi: 10.1088/1674-1056/19/9/097104
滕波涛1, 杨培芳2, 吴锋民2, 刘莎2, 蒋健中3
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)‡
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.
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