Structural and Chemical Study of the Effect of Doping the Pyridine Ring on the Structure of Boron-carbon-nitrogen (BCN) Nanotubes in two Configurations: Armchair (3,3) and Zigzag (6,0)

Abstract

The synthesis processes of nanomaterials have been rapidly growing and have made it possible to achieve new materials such as heterogeneous structures that exhibit new and attractive phenomena and physical properties. To achieve desirable properties, it is necessary to chemically modify these materials. In this research, the structural and chemical properties of armchair and zigzag carbon nanotubes and boron-carbon-nitrogen (BCN) composite nanotubes were first examined, and the changes in the structural and chemical properties of the boron-carbon-nitrogen (BCN) composite nanotubes due to the addition of pyridine were studied. The initial structure of the compounds was drawn using ChemOffice software. The optimization of the structures and the calculation of parameters were performed in Gaussian 09 based on density functional theory calculations at the B3LYP/3-21G theoretical level. The results showed that boron-carbon-nitrogen composite nanotubes are more stable than carbon nanotubes, and doping with pyridine resulted in greater stability of the pyridine-doped composite nanotubes. Zigzag nanotubes are slightly more stable than armchair ones. This study shows that the stability, activity, and reactivity of BCN composite nanotubes have changed with doping with pyridine and under the influence of the structural changes made, and by altering the chemical and structural properties of BCN composite nanotubes, their application in various electrical, chemical, and medical industries can be modified or improved.