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Gas Molecules Adsorption on Carbon Nanotubes

Published online by Cambridge University Press:  15 March 2011

Jijun Zhao ,
Alper Buldum ,
Jie Han  and
Jian Ping Lu
Jijun Zhao
Affiliation:
Department of Physics and Astronomy, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599-3255
Alper Buldum
Affiliation:
Department of Physics and Astronomy, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599-3255
Jie Han
Affiliation:
NASA Ames Research Center, Mail Stop T27A-1, Moffett Field, CA 94035
Jian Ping Lu
Affiliation:
Department of Physics and Astronomy, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599-3255
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Abstract

We study electronic properties of single-walled carbon nanotubes (SWNTs) upon gas molecules adsorption with first principles methods. The adsorption energy, charge transfer, and electronic structures are studied for various gas molecules (NO2, O2, NH3, N2, CO2, CO, H2O, H2, He). Most molecules adsorb weakly on SWNTs and can be either charge donor or accepter to the nanotubes. The electronic properties of nanotubes are sensitive to the adsorption of certain molecules such as NO2 and O2. Charge transfer and gas-induced charge fluctuations are found to significantly affect the transport properties of SWNTs. Our results are consistent with recent experiments.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 633: Symposium A – Nanotubes and Related Materials , 2000 , A13.48
Copyright
Copyright © Materials Research Society 2001

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