Computational notes on the effect of sodium substitution on the physical properties of fullerene

Abstract

According to the enormous application of fullerene as well as fullerene based systems the present work is conducted to evaluate the effect of Na upon the physical properties of fullerene. So that Hartree-Fock method is employed with 3-21 g∗ basis set to calculate both HOMO/LUMO band gap energy and total dipole moment for C60-XXNa where X is varying from 1 up to 30. Results indicate that as a general trend the HOMO/LUMO band gap energy is decreased as a result of increasing the number of Na atoms while the total dipole moment is increased. It could be concluded that reactivity of the studied structures increases which may be an indication for the fact that the Na enhances the electronic properties of fullerene which dedicate the C60-XXNa system for many applications.