Electronic properties of pentaorgano[60]fullerenes under an external electric field

Abstract

The electronic properties of pentaorgano[60]fullerene under an external electric field were studied by combining the density functional theory with the effective screening medium method. Pentaorgano[60]fullerene possess a dipole moment because of their asymmetric molecular form owing to their five functionalized groups. When electrons and holes are injected into the molecule, the magnetic states of the molecule change from S = 1/2 to nonmagnetic and S = 1 triplet states for electron and hole doping, respectively. The asymmetric molecular shape causes the unusual distribution of the accumulated carriers depending on their mutual molecular arrangement in the electric field.