期刊
CHEMICAL PHYSICS LETTERS
卷 700, 期 -, 页码 7-14出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2018.04.001
关键词
Boron nitride nanotube; CNCl molecule; Density functional theory; Adsorption; Sensor
The adsorption of CNCl gas, on the surface of boron nitride nanotubes in pure form, as well as doped with Al and Ga, based on the density functional theory (DFT) has been studied. The electron and structural properties of pristine and doped nanotubes have been investigated. By calculating the adsorption energy, the most stable positions and the equilibrium distance are obtained, and charge transferred and electronic properties have been calculated. The most stable molecule adsorption position for pure nanotube is obtained at the center of the hexagon and for doped nanotube above the impurity atom from N side. (C) 2018 Elsevier B.V. All rights reserved.
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