Studying the electronic properties of the interaction between theanticancer drug gemcitabine and carbon nanotubes (۱۰,۰) usingdensity functional theory

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.

کلیدواژه ها:

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