Authors: Mustafa Şenyel, Cemal Parlak and Özgür Alver
Due to their versatile and wide range of application potentials, fullerenes nanocages have been at the center of a great deal of attention recently. In the framework of this research, molecular structures, some electronic and chemical properties including solvent energies, chemical hardness and electrophilicity indexes of silicon and boron doped C20 fullerenes were examined. All calculations were carried out based on the density functional theory (DFT) with B3LYP and M062X functionals and 6-31G(d) basis set. All calculations were carried out in gas and water phases to evaluate the solvent media effect on the electronic and structural properties. It was observed that following the doping process, geometry and the electronic properties of doped C20 fullerene cages showed strong alterations and the nature of the changes strongly correlated with the dopant atom and solvent media as well.
Keywords: Electronic properties Density Functional Theory Fullerene