The computational study of the interaction of Hydroxycarbamide moleculewith pristine, Ni-doped C۲۰ nanocage: AIM, NBO, DFT, and TD-DFT

After the discovery of carbon nanoparticles, great attention focused on other nanoparticles andnanocages such as C۲۰ nanocage due to thermal stability, high conductivity, high hardness, gassensing, hydrogen storage, electronic devices [۱], and other adsorption properties[۲‒۳]. This studyaims to investigate the adsorption of hydroxy carbamide (HCA) drugs on the surfaces of thepristine and Ni-doped C۲۰ nanocage. For this purpose, at the first step, we consider differentconfigurations for adsorbing HCA on the surface of nanocage, and then all considered structuresare optimized at the cam-B۳LYP / LanL۲DZ level of DFT theory by using Gaussian software (۰۹).The quantum parameters, thermodynamic parameters, molecular electrostatic potential, TD-DFTparameters, UV-visible spectrum, the density of state (DOS), and MEP graphs are calculated andall calculated results are analyzed. The Uv-visible results demonstrate that with adsorbing HCAdrug and functionalizing Ni atom, the adsorption frequency increased significantly from theoriginal state. The HOMO-LUMO and MEP results show that the charge density transferred fromthe HCA drug towered nanocage surface and so the nucleophilic properties of nanocage surfaceincrease. The quantum parameters show that the gap energy of the system after adsorbing HCAalters silently from the original state, and so the C۲۰ nanocage is not a good sensor for detectingdrugs. On the other than the values of thermodynamic parameters such as enthalpy and Gibbs freeenergy for all adsorption models are negative and favorable in the thermodynamic approach. Theseresults confirm that the pristine and Ni-doped C۲۰ nanocage can be used as adsorbed for HCAmolecules.

کلیدواژه ها:

C۲۰ nanocage ، Hydroxycarbamide ، Ni ، NBO ، DOS.