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The Adsorption of Chlorofluoromethane on Pristine, Al‐, Ga‐, P‐, and As‐doped Boron Nitride Nanotubes: A PBC‐DFT, NBO, and QTAIM Study
Author(s) -
Doust Mohammadi Mohsen,
Abdullah Hewa Y.
Publication year - 2020
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.202003367
Subject(s) - natural bond orbital , density functional theory , atoms in molecules , boron nitride , intermolecular force , molecule , computational chemistry , basis set , materials science , chemical physics , bond order , chemistry , nanotechnology , bond length , organic chemistry
Abstract The feasibility of detecting a Chlorofluoromethane (CFM) gas molecule on the outer surface of a pristine single‐walled boron nitride nanotube as well as Al‐, Ga‐, P‐, and As‐doped structures. A periodic boundary condition (PBC), within a density functional theory (DFT) method, using the Perdew, Burke, and Ernzerhof exchange‐correlation (PBE0) functional, together with a 6‐311G(d) basis set was used. Subsequently, the B3LYP, CAM−B3LYP, ωB97XD, and M06‐2X functionals were also employed to consider the single point energies. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) were implemented by using the PBE0/6‐311G(d). To explore the nature of the intermolecular interactions, density of state (DOS), Wiberg bond index (WBI), natural charge, natural electron configuration, donor–acceptor natural bond orbital interactions, the second‐order perturbation energies tests, and noncovalent interaction (NCI) analysis are performed. The sensitivity of the adsorption will be increased when the gas molecule interacts with decorated nanotubes; therefore, the change of electronic properties can be used to design suitable nanosensors.