Dresden 2017 – scientific programme

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O: Fachverband Oberflächenphysik

O 95: Metal Substrates: Adsorption of Atoms and Inorganic Molecules

O 95.5: Talk

Thursday, March 23, 2017, 16:15–16:30, WIL A317

Transition Metal Complexes as Functional Units on Metal Surfaces - Structure, Properties and Reactivity from Density Functional Theory — •Wolfgang Hieringer — Theoretical Chemistry, University of Erlangen-Nürnberg

Transition metal coordination compounds adsorbed on metal surfaces have received increasing attention in recent years. Not only do they appear as intermediates in on-surface synthesis schemes, e.g. in Ullman coupling reactions, but they may also serve as linking units in the formation of nanostructured networks and coordination polymers, as catalytic centers, or as functional units that tune the electronic properties of the surface. Transition metal complexes also play a central role as precursors in coating processes such as atomic layer deposition. I will present results from density functional theory calculations which aim at a better understanding of the basic properties and reactivity of transition metal complexes adsorbed on metal surfaces. We had shown before that the direct, coordinative interaction of the metal substrate with an adsorbed coordination compound can strongly alter the electronic properties of the central metal. In this contribution, I will discuss how the chemical bond between an adsorbed transition metal center and coordinating ligands can be influenced by the presence of a metal surface. I will analyze the electronic structure of the adsorbed complexes in terms of molecule-substrate charge transfer effects and hybridization of the molecular states with the surface.