Ab initio study of the electronic structure of nickel phthalocyanine—monolayer and bulk

The electronic structure of nickel phthalocyanine (NiPc) monolayer and bulk was investigated by means of the first-principles all-electron full-potential linearized augmented plane-wave (FLAPW) energy band method. The calculated electronic band structure of bulk was found to be similar to that of monolayer, especially from −3.2 eV to the Fermi level (EF). The bands close to the EF are mostly contributed from the nickel d states. Some difference in the electronic structures between monolayer and bulk was found in the energy range from −8 to −3 eV and 2 eV above the EF. The analysis of the obtained results was consistent with the data obtained through the molecular orbital energy levels calculation provided for an isolated NiPc molecule with the Hartree–Fock (HF) self-consistent field method.