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Abstract <p>In this study, the carmustine anticancer drug molecule and zigzag (8,0) single-walled carbon nanotube were optimized using density functional theory and the B3LYP method with a 6-31G basis set. The electronic properties before and after placing the carmustine drug molecule on the internal and external surfaces of the carbon nanotubes (8,0) were then studied and measured. The interaction of the carmustine molecule with the carbon nanotube (8,0) resulted in an increase in dipole moment and a decrease in gap energy, chemical hardness index, and stability in most of the studied nanostructures. This led to an increase in the electrical conductivity and quasi-metallic properties of these nanostructures.</p>

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Calculations of the Electronic Properties and Absorption of the Carmustine Anticancer Drug Molecule on the Surface of Single-Walled Carbon Nanotubes (8,0) Using Density Functional Theory

  • 期刊论文

  • 发表日期：

    2025年4月1日

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  • M. Kia,
  • N. Bakhshi

摘要

Abstract

In this study, the carmustine anticancer drug molecule and zigzag (8,0) single-walled carbon nanotube were optimized using density functional theory and the B3LYP method with a 6-31G basis set. The electronic properties before and after placing the carmustine drug molecule on the internal and external surfaces of the carbon nanotubes (8,0) were then studied and measured. The interaction of the carmustine molecule with the carbon nanotube (8,0) resulted in an increase in dipole moment and a decrease in gap energy, chemical hardness index, and stability in most of the studied nanostructures. This led to an increase in the electrical conductivity and quasi-metallic properties of these nanostructures.