Adsorption of O_2 on a (4,2) carbon nanotube

H J Liu; J P Zhai; C T Chan

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Adsorption of O_2 on a (4,2) carbon nanotube

机译：O_2在（4,2）碳纳米管上的吸附

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The physisorption and chemisorption of O_2 on the outer wall of a (4, 2) carbon nanotube have been studied by density functional calculations. The minimum-energy paths from physisorbed products to chemisorbed products are calculated by the nudged elastic band technique. Our theoretical calculations and experimentally measured Raman spectra both indicate that the (4, 2) tube is less air stable than the (5, 0) tube, which could be used to select a single chirality from a mixture of these 4 A tubes.

机译：通过密度泛函计算研究了O_2在（4，2）碳纳米管外壁上的物理吸附和化学吸附。从物理吸附产品到化学吸附产品的最小能量路径是通过微动弹性带技术计算的。我们的理论计算和实验测量的拉曼光谱都表明（4，2）管比（5，0）管的空气稳定性差，可以用来从这4 A管的混合物中选择单个手性。

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《Nanotechnology》 |2007年第6期|共5页
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H J Liu; J P Zhai; C T Chan;
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1. Adsorption of O_2 on a (4,2) carbon nanotube [J] . H J Liu, J P Zhai, C T Chan Nanotechnology . 2007,第6期

机译：O_2在（4,2）碳纳米管上的吸附
2. Density Functional Theory (DFT) Study of O_2, N_2 Adsorptions on H-Capped (4,4) Single-Walled Carbon Nanotube [J] . A.S. Ghsemi, F. Ashrafi Research journal of applied science, engineering and technology . 2012,第15期

机译：密度泛函理论（DFT）研究H封端的（4,4）单壁碳纳米管上O_2，N_2的吸附
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Adsorption of O_2 on a (4,2) carbon nanotube

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