Dresden 2006 – wissenschaftliches Programm

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O: Oberflächenphysik

O 14: Poster session I (Adsorption, Epitaxy and growth, Phase transitions, Surface reactions, Organic films, Electronic structure, Methods) (sponsored by Omicron Nanotechnology GmbH)

O 14.2: Poster

Montag, 27. März 2006, 18:00–21:00, P2

DFT study of molybdenum sulfide clusters on the Au(111) surface — •Igor Popov, Sibylle Gemming, and Gotthard Seifert — Physikalische Chemie und Elektrochemie, TU Dresden, D-01062 Dresden

Understanding of physics and chemistry of the Schottky contact plays an important role in proper functioning of present electronic devices. Molybdenum sulfide clusters deposited on the gold (111) surface provide an example of such contacts. We investigated atomic and electronic properties of the structure, using a DFT method with a plane wave basis set. In addition, speed and reliability of the density functional based tight binding method (DFTB) allows studying of the self landing of the clusters on the surface, using molecular dynamics simulations. Calculations showed that these clusters can be well bonded on the surface at the certain high symmetry points, despite the fact of negligeable electron transfer between the two subsystems. Sulfur atoms at bridge sites have the largest contribution to the binding, but also No-dqcoreNo-dq molybdenum atoms in the neighbourhood of the surface have appropriate influence. The existence of a well-defined binding site may allow a self-organised deposition of the clusters and thus provide a suitable contact basis for molecular wires. ~