Geometry and electronic structure of lead phthalocyanine: Quantum calculations via density-functional theory and photoemission measurements

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.