Investigation of the Effect of Poly-Methyl Subgroups on the Electronic and Spectroscopic Properties of Fullerene C60 Molecule

Abstract

This study focuses on employing the B3LYP hybrid functional method with 6-31G basis sets to study the effects of the addition of poly-methyl subgroups on the electronic and spectroscopic properties of fullerene C60 cage molecule. Koopman^,s method was used to calculate some important electronic variables, such as, the ionization energy, electron affinity and electronegativity. We showed that the location and the subgroups number of methyl in fullerene molecule effect on the calculated  energies. The addition of the methyl reduces the energy gap, means we construct new molecular electronic structures which can be used in many applications.

Keywords: B3LYP, Koopman^s theorem, Energy Gap and Polarizability.