84 research outputs found
Analysis of Bonding between Conjugated Organic Molecules and Noble Metal Surfaces Using Orbital Overlap Populations
The electronic structure of metal−organic interfaces is of paramount importance for the properties of organic electronic and single-molecule devices. Here, we use so-called orbital overlap populations derived from slab-type band-structure calculations to analyze the covalent contribution to the bonding between an adsorbate layer and a metal. Using two prototypical molecules, the strong acceptor 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ) on Ag(111) and the strong donor 1H,1′H-[4,4′]bipyridinylidene (HV0) on Au(111), we present overlap populations as particularly versatile tools for describing the metal−organic interaction. Going beyond traditional approaches, in which overlap populations are represented in an atomic orbital basis, we also explore the use of a molecular orbital basis to gain significant additional insight. On the basis of the derived quantities, it is possible to identify the parts of the molecules responsible for the bonding and to analyze which of the molecular orbitals and metal bands most strongly contribute to the interaction and where on the energy scale they interact in bonding or antibonding fashion
Experimental access to Transition Distribution Amplitudes with the P̄ANDA experiment at FAIR
"Die Ausschaltung" : wie die Nationalsozialisten die jüdischen und die politisch mißliebigen Ärzte aus dem Beruf verdrängten
Caspar Stromayr und sein Werk : Herniologie, Ophthalmologie und medizinische Abbildung im 16. Jahrhundert
Der sanfte und selige Tod : Verklärung und Wirklichkeit des Sterbens im Spiegel lutherischer Leichenpredigten des 16. bis 18. Jahrhunderts
Gutachten über Professor Dr. med. Richard Drachter (1883-1936) und den Nationalsozialismus
Vom Nutzen eines "nicht notwendigen Faches" : Karl Sudhoff, Paul Diepgen und Henry E. Sigerist vor der Frage "Wozu Medizingeschichte?"
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