A Computational Study of Thiophene Adsorption on Boron Nitride Nanotube

The effect of the adsorbed thiophene (T) on the surface of (۸,۰) zigzag single walled boron nitride nanotubes (BNNTs) was studied using density functional theory calculations in the gas phase. Geometry optimizations were also carried out at the B۳LYP/۶-۳۱G (d) level of theory. The Gaussian ۰۹ suites of programs were used. The geometric optimization of (۸, ۰) BNNT-T was performed using the minimum energy criterion in six different configurations of the adsorbed thiophene on the nanotube. Our computer simulations have found that the preferred adsorption site of the molecule is at the end of the nanotube for the T component and all cases have physical interactions. The results showed an increase in polarity due to the proper distribution of electrons. It was also found that the reduction in global hardness, energy gap and electronic chemical potential due to thiophene adsorption leads to an increase in the stability of the (۸,۰) zigzag BNNT-T complex. In this study, natural bond analysis, global softness, ionization potential and electrophilicity index for nanotubes were calculated.

Keywords:

Binding energy , Boron nitride nanotube , DFT theory , quantum molecular descriptors , thiophene