A first-principles study on the role of Ni-decoration in methane sensing properties of carbon nanotubes

Document Type : supplement

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Abstract

The present article is devoted to first-principles investigation of methane-sensing properties of (8, 0) carbon nanotube decorated with nickel atom using density functional theory. As we shall show the pure (8, 0) carbon nanotube is a weak methane sensor with very low adsorption energy whereas nickel decoration increases methane adsorption energy in this system and significantly affects its electronic structure. Our results also show that nickel decoration of (8, 0) carbon nanotube enhances the band gap energy as well as density of states near the valance band, indicating the feasibility of nickel-decorated (8, 0) carbon nanotube as a methane gas sensor.

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Journal of Research on Many-body Systems
Volume 6, Special Issue (1)
First national conference of nanophysics and metamaterial from simulation to industry 10/2015
December 2016
Pages 107-112

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History

  • Receive Date: 29 November 2015
  • Revise Date: 11 March 2016
  • Accept Date: 12 December 2016

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