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)

Sakinezhad, Kianoosh; Rajabzadeh, Halimeh; Safari, Zhila

doi:10.22034/ijnc.2025.718946

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)

Document Type : Research Paper

Authors

Kianoosh Sakinezhad

Halimeh Rajabzadeh

Zhila Safari

Department of Chemistry, Dezful Branch, Islamic Azad University, Dezful, Iran

https://doi.org/10.22034/ijnc.2025.718946

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.

Keywords

Carbon Nanotube

Combined Carbon-Boron-Nitrogen Nanotube

Doping Effect

Pyridine

Zigzag Mode

Armchair Mode

Subjects

Computational Chemistry

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