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Applied Physics A

, Volume 95, Issue 1, pp 159–163 | Cite as

Density functional theory of transition metal phthalocyanines, I: electronic structure of NiPc and CoPc—self-interaction effects

  • Noa Marom
  • Leeor Kronik
Article

Abstract

We present a two-part systematic density functional theory study of the electronic structure of selected transition metal phthalocyanines. We use a semi-local generalized gradient approximation (GGA) functional, as well as several hybrid exchange-correlation functionals, and compare the results to experimental photoemission data. Here, we study the low-spin systems NiPc and CoPc. We show that hybrid functionals provide computed photoemission spectra in excellent agreement with experimental data, whereas the GGA functional fails qualitatively. This failure is primarily because of under-binding of localized orbitals due to self-interaction errors.

PACS

73.61.Ph 79.60.Fr 31.15.es 

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Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  1. 1.Department of Materials and InterfacesWeizmann Institute of ScienceRehovothIsrael

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