Adsorption of Cytarabine on the Surface of Fullerene C20: A Comprehensive DFT Study

In this study ، Cytarabine anticancer drug approached fullerene C20 and variations in the chemical properties and reactivity of Cytarabine (anticancer drug) the thermodynamic parameters of the formation of nanoderivatives of the Cytarabine with the fullerene C20 nanostructure were calculated. For this purpose, seven states proposed for the formation of nanoderivatives ، all compounds were geometric optimization. Then, the calculations for determining the thermodynamic parameters at a temperature range of 298.15° K to 103.10° K (every one degree) and at a constant pressure of 1 atm and gas phase as well as the aqueous solvent phase is done. All calculations were performed using the B3LYP density functional theory method and the 31G6* base series using Gaussian, Nanotube Modeler, Gauss view and Spartan software. It was found the optimal temperature for the synthesis of both water and gas phase is 298° K. According to the calculations carried out in the gas phase, the adsorption of V isomer is more likely, but in the aqueous solvent phase, the adsorption of the VI isomer is more probable.