Investigating the effect of electrostatic field on electronic structures of C58N2 molecules from SCC-DFTB simulations

Abstract

Self-consistent charge density functional tight-binding simulations are performed to investigate the effect of externally electrostatic field on nitrogen-doped fullerene C58N2 molecules. Based on the obtained geometric structures of twenty-three C58N2 configurations, electric field is applied to six selected configurations. We analyze the effects of the direction and strength of the electric field on the HOMO and LUMO energy levels, chemical potential, energy gap, dipole moment, Mulliken populations on atoms, and the variations of molecular orbitals at HOMO and LUMO energy levels of these configurations. The calculation results show that the electric field can change them. The effects of the electric field on the Mulliken charge distribution on the atoms in each configuration present complex patterns, and changing electric field’s direction and strength significantly affect the molecular orbitals. Here, variation of electric field direction can change the phase of molecular orbitals of the configuration having relatively high energy, and the change in the strength of the electric field has a more pronounced effect on the electron distribution at the LUMO levels.