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 interactions 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 functionals including PBE0, M06-2X, omega B97XD, 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 CartesianGaussian 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 noncovalent interaction (NCI) analyses were also taken on board to discover the nature of intermolecular interactions 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.

Automated summary

The study utilized density functional techniques to analyze the interaction between VCM gas molecules and different nanotubes, finding that adding dopant atoms drastically changed the HOMO-LUMO energy gap, enhancing sensitivity and reactivity. BNGaNT proved to be the most suitable material for designing a nanosensor capable of detecting VCM gas molecules.