| Quantum Chemistry Calculation on Oxygen and Nitrogen Adsorption in Carbon Nanotude |
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| 作者姓名： | MINXin-min XIAORui-juan HONGHan-lie |
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| 作者单位： | WuhanUniversityofTechnology |
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| 基金项目： | FundedbytheOpenFoundationofStateKeyLaboratoryofAdvancedTechnologyforMaterialsSynthesisandProcessing ,WuhanUniversityofTechnology |
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| 摘 要： | Oxygen and nitrogen adsorption in single-walled carbon nanotube (SWCNT) is studied by density fuaction and discrete variational (DFT- DVM ) method. The models of O2 and N2 adsorption in the SWCNT are optimized based on the energy minimization. The calculated results of density of state, populations and energy gaps of the molecular orbitals show that oxygen adsorption in SWCNT increasea the carbon nanotube‘ s electrical conductivity more notably than nitrogen adsorption, which is consistent with the experiment.
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| 关 键 词： | 量子化学计算 单壁碳纳米管 电子传导性 氧吸附 氮吸附 |
| 收稿时间： | 11 March 2002 |
Quantum chemistry calculation on oxygen and nitrogen adsorption in carbon nanotude |
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| MINXin-min XIAORui-juan HONGHan-lie.Quantum Chemistry Calculation on Oxygen and Nitrogen Adsorption in Carbon Nanotude[J].Journal of Wuhan University of Technology. Materials Science Edition,2003,18(1):1-3. |
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| Authors: | Min Xin-min Xiao Rui-juan Hong Han-lie |
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| Affiliation: | MIN Xin min XIAO Rui juan HONG Han lieWuhan University of Technology |
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| Abstract: | Oxygen and nitrogen adsorption in single walled carbon nanotube (SWCNT) is studied by density function and discrete variational (DFT-DVM) method.The models of O 2 and N 2 adsorption in the SWCNT are optimized based on the energy minimization.The calculated results of density of state,populations and energy gaps of the molecular orbitals show that oxygen adsorption in SWCNT increases the carbon nanotube`s electrical conductivity more notably than nitrogen adsorption,which is consistent with the experiment. |
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| Keywords: | single walled carbon nanotube quantum chemistry calculation adsorption electronic conductivity |
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