Quantum Chemistry Calculation on Oxygen and Nitrogen Adsorption in Carbon Nanotude

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...

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Bibliographic Details
Published in:Journal of Wuhan University of Technology. Materials science edition 2003-03, Vol.18 (1), p.1-3
Main Author: MINXin-min XIAORui-juan HONGHan-lie
Format: Article
Language:English
Subjects:
Adsorption
Carbon
Density
Electrical resistivity
Energy gap
Molecular orbitals
Nanotubes
Nitrogen
Oxygen
Quantum chemistry
Single wall carbon nanotubes
单壁碳纳米管
氧吸附
氮吸附
电子传导性
量子化学计算
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Summary: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.
ISSN:1000-2413
1993-0437
DOI:10.1007/BF02835073