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

被引：51

作者：

Bialek, B ^{[1
]}

Kim, IG ^{[1
]}

Lee, JI ^{[1
]}

机构：

[1] Inha Univ, Dept Phys, Inchon 402751, South Korea

来源：

SYNTHETIC METALS | 2002年 / 129卷 / 02期

关键词：

ab initio calculations; phthalocyanine; electronic structure; nickel;

D O I：

10.1016/S0379-6779(02)00042-5

中图分类号：

T [工业技术];

学科分类号：

08 ;

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. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：151 / 156

页数：6

共 30 条

[1] Synthetic metals based on nickel(II) 2,9, 16,23-tetrahalo-substituted phthalocyanine derivatives [J].