Berlin 2008 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 27: Bio- and Molecular Magnetism

MA 27.11: Vortrag

Donnerstag, 28. Februar 2008, 17:00–17:15, EB 202

Electronic structure of phthalocyanines — •Predrag Lazic, Nicolae Atodiresei, and Stefan Blügel — Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany

The coupling between the π-delocalized electrons of the phthalocyanine with the d-localized electrons of a metal yields to a class of organometallic molecules with interesting physical properties. We have performed the ab-initio calculations on the gas phase of metal-phthalocyanine molecules as well as their adsorption on a Cu(111) surface precovered with a monolayer of sodium chloride. In order to describe accurately the molecule-substrate interaction we have used the seamless approach to include the long range correlation effects (i.e. van der Waals interaction) which are not properly described in the present DFT codes using LDA or GGA exchange-correlation functionals.