Adsorption and electronic structure study of thiazole on the (6,0) zigzag single-walled boron phosphide nanotube

摘要

Density functional theory (DFT) calculations at the B3LYP/6-31G* level were performed to investigate the adsorption, electronic structure properties, and quantum molecular descriptors of thiazole adsorbed on the external surface of (6,0) zigzag single-walled boron phosphide nanotube in gas and solvent phases. Our results show that the pristine boron phosphide nanotube (BPNT) can significantly detect the thiazole. The binding energy for the thiazole-attached (6,0) BPNT model in both phases is attractive, which is characteristic of a chemisorption and exothermic process. The electron donor ability of the thiazole, its binding energy, dipole moments, energy gap, NQR parameters, and quantum molecular descriptors of the thiazole-attached (6,0) BPNT model indicate that the reactivity of the complex in the solvent phase is more than that in the gas phase. Therefore, present results might be helpful to provide an effective way for the pristine BPNTs that act as a suitable drug delivery vehicle for internalization of thiazole within biological systems.