STUDY OF ELECTRONIC PROPERTIES OF THE SLCONDOPNG IN ZGZAGBORON NITRDENANOTUBE

Quantum chemical calculations were carried out to explore chemical and physical properties of boron nitride nanotubes (BNNTs). The effect of the Siatom doping in sidewall of BNNTs on the surface of zigzag BNNT is studied by DFT calculations. Geometrical optimizations were carried out at the B3LYP/6-31G level of theory. We also explored some effects of this doping on the electronic properties of BNNTs. As a subsequent, considering the adsorption of carbon monoxide (CO) molecule on the side wall of BNNTs. The strengths of interactions were analyzed by the equilibrium geometries, binding energies, molecular orbitals, and charge transfer. The natural bonding analysis was also performed to investigate electronic properties. The adsorption of CO can be described as physisorbed on the sidewall of pristine BNNT through van der Waals but also in doping model, molecular chemisorption due to silicon dopted modest interaction between BNNT with CO. The results reveal that a change in reactivity of the first neighboring atoms of the doped atom. Suggesting that the Sidoping BNNT may be used as a good sensing material for CO.

کلیدواژه ها:

nanotube ، adsorption ، DFT ، carbon mono oxide