| Collisional Reactions of Energetic Methane Molecules with Single-Walled Carbon Nanotubes |
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| 作者姓名： | LIFeng XIAYue-Yuan ZHAOMing-Wen LIUXiang-Dong HUANGBo-Da TANZhen-Yu JIYan-Ju |
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| 作者单位： | [1]SchoolofPhysicsandMicroelectronics,ShandongUniversity,Jinan250100 [2]SchoolofInformationScienceandEngineering,ShandongUniversity,Jinan250100 [3]SchoolofElectricalEngineering,ShandongUniversity,Jinan250161 |
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| 摘 要： | We study the collisions of energetic methane molecules with single-walled carbon nanotubes in the incident energyrange from 5 to 100 eV using classical molecular dynamics simulations combined with ab initio calculations. Themethane molecules can be decomposed into different hydrocarbon radicals, e.g. CHn (n = 1-3), in the collisionsdepending on the incident energy. Chemical functionalization of the single-walled carbon nanotubes resulting fromthe chemical adsorption of these hydrocarbon radicals on the outside wall of single-walled carbon nanotubes canbe achieved simultaneously. Some stable adsorption configurations of hydrocarbon-functionalized single-walledcarbon nanotubes are also presented based on ab initio calculations.
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| 关 键 词： | 单壁碳纳米管 高能甲烷分子 碰撞作用 分子动力学 |
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