First Principles Study of H2 and CH4 Physisorption on Carbon Nanotubes
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概要
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We study the energetics of physisorption of H2 and CH4 molecules on the single-walled carbon nanotube (SWNT) using the local density approximation in the framework of the density-functional theory. The radius of the studied nanotube is 4.69 Å, around the average size of the mass-produced SWNTs. Both inside- and outside-wall physisorption processes with various molecular directions and adsorption sites are studied, and compared to those on a flat graphite sheet. It is found that H2 and CH4 molecules are generally stably adsorbed on the inside wall as well as on the outside wall. The energy gain upon physisorption of the H2 on the inside wall of a carbon nanotube is about 0.10 eV, while that of CH4 is about 0.17 eV. For the CH4 adsorption, the energy gain depends considerably on the molecular direction. A H2 molecule is also stably adsorbed on the interstitial channel (IC) of the nanotube bundle, and the energy gain is about 0.19 eV. The adsorption-site dependence is strong in the case of the H2 adsorption on the outside wall of a nanotube and on the IC of nanotube bundles.
- Publication Office, Japanese Journal of Applied Physics, Faculty of Science, University of Tokyoの論文
- 2003-02-15
著者
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Saito Susumu
Department Of Applied Physics Faculty Of Engineering The University Of Tokyo
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Akai Yoshio
Department of Physics, Tokyo Institute of Technology, 2-12-1 Oh-okayama, Meguro-ku, Tokyo 152-8551, Japan
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