Berlin 2005 – wissenschaftliches Programm
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MO: Molekülphysik
MO 22: Poster I
MO 22.8: Poster
Samstag, 5. März 2005, 10:30–12:30, Poster HU
DFT-Investigations of coalescence behaviour of Si4 and Si7 clusters on surfaces — •Wolfram Quester1, Dominik Fischer2,1, and Peter Nielaba1 — 1Fachbereich Physik, Universität Konstanz, 78457 Konstanz — 2IBM Zürich Research Laboratory, Säumerstraße 4, 8803 Rüschlikon
Experimental results show that Si4 and Si7 clusters do not form islands of bulk Si on weakly interacting surfaces (HOPG). We investigated the coalescence behaviour using Density Functional Theory implemented in the CPMD code (www.cpmd.org). Potential energy curves of two approaching Si4 clusters on two reaction channels were calculated. It could be shown that there exists a fusion barrier which is higher than room temperature. These calculations will be extended to Si7 clusters.
To get information about the influence of the substrate a calculation of a Si4 cluster on a gold surface was perfomed. This simulation revealed that gold is not suited as substrate for depositing Si clusters.