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

机译：镍酞菁单层和块状电子结构的从头算研究

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摘要

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.
机译：通过第一性原理全电子全能线性化增强平面波（FLAPW）能带方法研究了酞菁镍单层和块状电子结构。发现计算的体电子带结构与单层电子带结构相似，尤其是从-3.2 eV到费米能级（E_F）。接近E_F的波段主要来自镍d态。发现单层和本体之间的电子结构存在一些差异，其能量范围在E_F范围为-8至-3 eV和2 eV。所得结果的分析与通过使用Hartree-Fock（HF）自洽场方法为分离的NiPc分子提供的分子轨道能级计算获得的数据一致。

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