Comparison of the reactivity of O2 with a (10,0) and a (9,0) carbon nanotube -: art. no. 035433

被引：41
作者：
Ricca, A
Bauschlicher, CW
Maiti, A
机构：
[1] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA
[2] Accelrys Inc, San Diego, CA 92121 USA
来源：
PHYSICAL REVIEW B | 2003年 / 68卷 / 03期
关键词：
D O I：
10.1103/PhysRevB.68.035433
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The physisorption and chemisorption of O-2 on the inner and outer walls of a (10,0) carbon nanotube have been studied using the ONIOM method and the second-order Moller-Plesset correlation treatment, which includes long-range dispersion interactions. The results have been compared to those previously computed for a (9,0) carbon nanotube interacting with O-2. Overall, the reactivity of a (10,0) nanotube with O-2 is very similar to that of a (9,0) nanotube. Our results indicate that oxygen exposure on a (10,0) carbon nanotube under normal conditions has no doping effect to enhance the conductivity.
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页数：7
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