Berlin 2012 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 35: Poster Session II (Polymeric biomolecular films; Nanostructures; Electronic structure; Spin-orbit interaction; Phase transitions; Surface chemical reactions; Heterogeneous catalysis; Particles and clusters; Surface magnetism; Electron and spin dynamics; Surface dynamics; Methods; Electronic structure theory; Functional molecules)
O 35.40: Poster
Dienstag, 27. März 2012, 18:15–21:45, Poster B
Cluster Models for Surface Reactions on Copper Oxide — •Martin Schmeißer1, Jörg Schuster2, Stefan E. Schulz1, 2, Ulrich Biedermann3, and Alexander Auer1,3 — 1Chemnitz University of Technology, Gemany — 2Fraunhofer ENAS, Chemnitz, Germany — 3Max-Planck Institute for Iron Research, Düsseldorf, Germany
Copper is the most widely used material in semiconductor interconnect technology. Atomic Layer Deposition has recently been proposed as a means to deposit copper oxide on nanostructured surfaces with high aspect ratio for possible integration in the metalization step of device fabrication. A reduction step is required to convert the deposited copper oxide film into metallic copper. Several reduction agents have been used but little experimental data is available on the reduction reaction pathways.
Thus, a theoretical investigation has been started to model reduction reactions on a copper oxide surface. As a starting point different cluster model systems of a Cu2O surface have been proposed and tested for consistency with system size and against similar slab models. Adsorption mechanisms of formic acid were investigated and stable adsorbed structures are reported. A few reactions of an adsorbed formic acid molecule were modeled within a synchronous transit scheme at the b-p/TZVP level of theory.