Energetics and Electronic Structures of Alkanes Adsorbed on Carbon Nanotubes

• Katsumasa Kamiya

• Susumu Okada

Abstract

We report on total-energy electronic-structure calculations based on the density functional theory performed on linear alkanes [C n H 2 n +2 with n = 1 to 8] adsorbed on single-walled carbon nanotubes (SWCNTs). We find that all of the alkanes are bound to the SWCNTs. The binding energy of alkane adsorption onto CNT, Δ E ( n ), is linearly scaled by the length of the alkane chain n : Δ E ( n ) = -0.048 n - 0.038 in units of eV. The electronic structure of alkane–CNT hybrid systems is qualitatively similar to a simple sum of those of an isolated alkane molecule and a pristine CNT. However, detailed analysis of the electronic structure of the hybrid systems reveals that the adsorption of alkane affects the electronic structure of CNTs, depending on the length of the alkane molecule.

Journal

• Japanese Journal of Applied Physics

  Japanese Journal of Applied Physics 52 (4S), 04CN07-, 2013-03-21

  IOP Publishing

Keywords

• General Physics and Astronomy
• General Engineering

Details

• CRID: 1360284924863425792
• NII Article ID: 210000142122
• DOI: 10.7567/jjap.52.04cn07
• ISSN: 13474065
• ISSN: 00214922
• Web Site: https://iopscience.iop.org/article/10.7567/JJAP.52.04CN07
• Web Site: https://iopscience.iop.org/article/10.7567/JJAP.52.04CN07/pdf
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  • CiNii Articles
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