Abstract
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 ( E F). The bands close to the E F 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 E F. 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.
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