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

Abstract

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.