Collisional Reactions of Energetic Methane Molecules with Single-Walled Carbon Nanotubes
LI Feng1,2, XIA Yue-Yuan1, ZHAO Ming-Wen1, LIU Xiang-Dong1, HUANG Bo-Da3, TAN Zhen-Yu4, JI Yan-Ju1
1School of Physics and Microelectronics, Shandong University, Jinan 250100
2Department of Physics, Taishan University, Taian 271021
3School of Information Science and Engineering, Shandong University, Jinan 250100
4School of Electrical Engineering, Shandong University, Jinan 250161
Collisional Reactions of Energetic Methane Molecules with Single-Walled Carbon Nanotubes
LI Feng1,2;XIA Yue-Yuan1;ZHAO Ming-Wen1;LIU Xiang-Dong1;HUANG Bo-Da3;TAN Zhen-Yu4;JI Yan-Ju1
1School of Physics and Microelectronics, Shandong University, Jinan 250100
2Department of Physics, Taishan University, Taian 271021
3School of Information Science and Engineering, Shandong University, Jinan 250100
4School of Electrical Engineering, Shandong University, Jinan 250161
Abstract： We study the collisions of energetic methane molecules with single-walled carbon nanotubes in the incident energy range from 5 to 100 eV using classical molecular dynamics simulations combined with ab initio calculations. The methane molecules can be decomposed into different hydrocarbon radicals, e.g. CHn (n = 1-3), in the collisions depending on the incident energy. Chemical functionalization of the single-walled carbon nanotubes resulting from the chemical adsorption of these hydrocarbon radicals on the outside wall of single-walled carbon nanotubes can be achieved simultaneously. Some stable adsorption configurations of hydrocarbon-functionalized single-walled carbon nanotubes are also presented based on ab initio calculations.
(General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.))
2004, Vol. 21 
