| Interaction of Methane with Single-Walled Carbon Nanotubes： Role of Defects,Curvature and Nanotubes Type |
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| 基金项目： | Acknowledgments The authors gratefully acknowledge the support of this work by the Azad University of Ghaemshahr. |
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| 摘 要： | We investigate the interaction of single-walled carbon nanotubes （SWCNTs） and methane molecule from the first principles. Adsorption energies are calculated, and methane affinities for the typical semiconducting and metallic nanotubes are compared. We also discuss role of the structural defects and nanotube curvature on the adsorption capability of the SWCNTs. We could observe larger adsorption energies for the metallic CNTs in comparison with the semiconducting CNTs. The obtained results for the zig zag nanotubes with various diameters reveal that the adsorption energy is higher for nanotubes with larger diameters. For defected tubes the adsorption energies are calculated for various configurations such as methane molecule approaching to the defect sites pentagon, hexagon, and heptagon in the tube surface. The results show that the introduce defects have an important contribution to the adsorption mechanism of the methane on SWNTs.
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| 关 键 词： | 单壁碳纳米管 甲烷分子 结构缺陷 曲率 半导体碳纳米管 吸附能力 管型 SWCNTs |
| 收稿时间： | 2009-07-10 |
Interaction of Methane with Single-Walled Carbon Nanotubes: Role of Defects,Curvature and Nanotubes Type |
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| Authors: | MD Ganji M Asghary AA Najafi |
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| Institution: | 1.Department of Chemistry, Islamic Azad University, Ghaemshahr Branch, Mazandaran, Iran
;2.Department of Chemistry, University of Payam-e-noor, Sary, Mazandaran, Iran |
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| Abstract: | We investigate the interaction of single-walled carbon nanotubes (SWCNTs)and methane molecule from the first principles. Adsorption energies arecalculated, and methane affinities for the typical semiconducting andmetallic nanotubes are compared. We also discuss role of the structuraldefects and nanotube curvature on the adsorption capability of the SWCNTs.We could observe larger adsorption energies for the metallic CNTs incomparison with the semiconducting CNTs. The obtained results for the zigzag nanotubes with various diameters reveal that the adsorption energy ishigher for nanotubes with larger diameters. For defected tubes theadsorption energies are calculated for various configurations such asmethane molecule approaching to the defect sites pentagon, hexagon, andheptagon in the tube surface. The results show that the introduce defectshave an important contribution to the adsorption mechanism of the methane on SWNTs. |
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| Keywords: | methane SWCNTs adsorption encapsulation ab initio calculations energy storage |
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