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• W2087407529 abstract "We have calculated the geometry and the electronic structure of the isolated lead-phthalocyanine (PbPc) molecule in its ground state. We have carried out all electron calculations, including relativistic effects in the density-functional theory formalism using the DMOL3 code. In the first part we present the calculated geometry, which we compare to previous x-ray diffraction measurements of the triclinic and monoclinic PbPc crystals. In the second part, we describe the calculated ground-state electronic structure of the PbPc molecule, which we compare to high-resolution synchrotron-radiation photoelectron spectroscopy measurements of the valence bands and core levels of a thin PbPc film." @default.
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• W2087407529 date "2003-12-12" @default.
• W2087407529 modified "2023-10-18" @default.
• W2087407529 title "Geometry and electronic structure of lead phthalocyanine: Quantum calculations via density-functional theory and photoemission measurements" @default.
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• W2087407529 doi "https://doi.org/10.1103/physrevb.68.235105" @default.
• W2087407529 hasPublicationYear "2003" @default.
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