Density functional theory of Ni-doped (10, 0) single-walled carbon nanotubes for C 2H 2and C 2H 4sensing

M. Yusfi; R. Jonuarti; T.D.K. Wungu; Suprijadi

doi:10.1088/1742-6596/1949/1/012014

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Density functional theory of Ni-doped (10, 0) single-walled carbon nanotubes for C 2H 2and C 2H 4sensing

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M. Yusfi, R. Jonuarti, T.D.K. Wungu, Suprijadi

2021 Journal of Physics: Conference Series Vol. 1949 Issue 1 Conference paper Cited by 4 SDG 7

Abstract

The adsorption of C 2H 2 and C 2H 4 gas molecules on Ni-doped singe-wall carbon nanotubes (Ni-SWCNT (10,0)) was investigated using Density functional theory (DFT). To discover the highest interaction energy, three Ni-SWCNT configurations that are bridge, hollow, and top position of Ni on SWCNT were calculated. The Ni on the bridge configuration was the most stable configuration based on binding energy and Ni-C bond length analysis. With the addition of Ni to SWCNT, the energy gap energy of SWCNT becomes narrower from 0.879 eV to 0.289 eV. The C 2H 4 adsorption energy was acquired stronger than C 2H 2, which results in a smaller energy gap. Also, the geometry change of the gases/Ni-SWCNT was investigated in this research. © Published under licence by IOP Publishing Ltd.

Affiliations

Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, Indonesia; Department of Physics, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Padang, Indonesia; Research Center for Nanosciences and Nanotechnology, Institut Teknologi Bandung, Bandung, Indonesia

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