Journal
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
Volume 95, Issue 1, Pages 159-163Publisher
SPRINGER HEIDELBERG
DOI: 10.1007/s00339-008-5007-z
Keywords
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Funding
- Gerhard Schmidt Minerva Center for Supra-Molecular Architecture
- Lise Meitner Center for Computational Chemistry
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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.
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