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Citation: LI Rui-Fang, SHANG Zhen-Feng, XU Xiu-Fang, WANG Gui-Chang. Theoretical Studies on the Growth Mechanism of Armchair Single-walled Carbon Nanotube[J]. Acta Physico-Chimica Sinica, ;2006, 22(11): 1388-1392. doi: 10.1016/S1872-1508(06)60072-7 shu

Theoretical Studies on the Growth Mechanism of Armchair Single-walled Carbon Nanotube

1.
Department of Chemistry, Nankai University, Tianjin 300071, P. R. China

Received Date: 7 June 2006
Available Online: 6 November 2006

The growth mechanism of armchair single-walled carbon nanotube has been studied theoretically by AM1 method as implemented in Gaussian03 program. The following results were obtained. (1) Let C2 radicals be the carbon source for the growth of the carbon nanotube, then the most likely growth mechanism would be as follows. An intermediate is formed firstly by the direct addition of C2 radical to the open end of the carbon nanotube without an energy barrier, then via a transition state the reaction produces the product, i.e., C2 becomes the component of the hexa n of the nanotube. (2) From (3,3) to (6,6), the activation energy decreases (from 66.8 to 46.1 kJ•mol−1), whereas the conjugation of the nanotube increases. (3) The distribution of the frontier molecular orbitals indicates that the two edges of the newly formed hexa n maybe grow easily.
- Armchair single-walled carbon nanotubes (ASWCNT);Growth mechanism;C2 radical;Transition state;AM1
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沈阳化工大学材料科学与工程学院沈阳 110142

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