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Abstract <p>In this study, the anticancer drug molecule gemcitabine and single-walled zigzag carbon nanotube (10,0) were optimized using density functional theory and the B3LYP method with a 6-31G basis set. The electronic properties of the nanostructures were then examined both before and after the drug molecule was placed inside and outside the carbon nanotube. The calculations revealed that the most effective approach for the gemcitabine drug molecule was from the side of oxygen atom number 20 towards the external surface of the carbon nanotube, resulting in the highest absorption rate. Additionally, placing the drug molecule both inside and outside the nanotube led to an increase in gap energy and a decrease in the electrical conductivity and metallic properties of the nanostructures.</p>

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Studying the Electronic Properties of the Intraction between the Anticancer Drug Molecule Gemcitabine and Zigzag (10,0) Single-Walled Carbon Nanotubes Using DFT

  • 期刊论文

  • 发表日期：

    2025年6月1日

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  • M. Kia,
  • S. Alipour,
  • M. H. Pakdaman,
  • M. Bakrani

摘要

Abstract

In this study, the anticancer drug molecule gemcitabine and single-walled zigzag carbon nanotube (10,0) were optimized using density functional theory and the B3LYP method with a 6-31G basis set. The electronic properties of the nanostructures were then examined both before and after the drug molecule was placed inside and outside the carbon nanotube. The calculations revealed that the most effective approach for the gemcitabine drug molecule was from the side of oxygen atom number 20 towards the external surface of the carbon nanotube, resulting in the highest absorption rate. Additionally, placing the drug molecule both inside and outside the nanotube led to an increase in gap energy and a decrease in the electrical conductivity and metallic properties of the nanostructures.