Vinyl chloride adsorption onto the surface of pristine, Al-, and Ga-doped boron nitride nanotube: A DFT study

The density functional techniques (DFT) were put into practice to study the nature of the intermolecular in�teractions between Vinyl chloride (VCM) gas molecule with single-walled pristine, Al and Ga-doped boron nitride nanotubes (BNNT, BNAlNT, and BNGaNT, respectively). For performing optimization process, various func�tionals including PBE0, M06–2X, ωB97XD, and B3LYP-D3 were applied on both of the isolated and complex structures. All of the functionals were used together with split-valence triple-zeta basis sets with d-type Cartesian�Gaussian polarization functions (6-311G(d)). To consider the electronic structure, total density of state (DOS) analysis were employed. Natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), and non�covalent interaction (NCI) analyses were also taken on board to discover the nature of intermolecular in�teractions between gas and nanotubes. The results of electronic structure calculations as well as population analyses has been carefully tabulated and partially depicted. The HOMO-LUMO energy gap (HLG) were dramatically changed when the dopant atom added to the BNNT. It means the impurity can improve the sensivity and reactivity of the pristine nanotube; therefore, by absorbing the VCM onto the surface of the titled nanotubes, a salient signal can produce in a typical electronic circuit. Among all of the absorbents, BNGaNT shows the most favorable material to design a nanosensor for the studied gas molecule