Majid Kia - Department of Chemistry, Rasht Branch, Islamic Azad University, Rasht, Iran
Shima Alipour - Department of Chemistry, Rasht Branch, Islamic Azad University, Rasht, Iran

In this research, the anticancer drug molecule gemcitabine and single-walled carbon nanotube were drawnusing Nanotube Modeler, Hyperchem, and GaussView software. The gemcitabine drug molecule wasthen placed both inside and outside the carbon nanotube, and all nanostructures were optimized usingGaussian۰۹ software, the density function theory, B۳LYP method, and ۶-۳۱ G basis series. Subsequently,their electronic properties were calculated. Calculations show that placing the drug molecule inside oroutside the nanotube results in an increase in the gap energy and metallic properties of the nanostructures.Additionally, the interaction of the gemcitabine molecule with carbon nanotubes (۱۰,۰) increases stabilityand decreases reactivity.

Gaussian, DFT, Carbon Nanotube, gemcitabine, electronic properties.