This project aims to investigate, the adsorption and detection of the cyclophosphamide molecule on graphene nanosheets. All calculations are done with density functional theory (DFT/WB97XD) and 6-311G (d) basis set by Gaussian 16 software. After optimization of all selected structures, the quantum parameters, adsorption energy, HOMO, and LUMO orbitals, RDG plots are calculated and results are analyzed. The values of enthalpy and adsorption energy in all adsorption models are negative, which shows that the adsorption process is exothermic in all models. Also, the Gibbs free energy is negative in most adsorption models, which indicates the spontaneity of the adsorption process in these models. The results of RDG show that the adsorption of cyclophosphamide on the graphene nanosheets is van der Waals type. The results of this study indicate that G nanosheets can be a good choice for adsorbing and detecting cyclophosphamide.
