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 (۳,۳) and Zigzag (۶,۰)

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 ۰۹ based on density functional theory calculations at the B۳LYP/۳-۲۱G 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.

کلیدواژه ها:

Carbon Nanotube ، Combined Carbon-Boron-Nitrogen Nanotube ، Doping Effect ، Pyridine ، Zigzag Mode ، Armchair Mode