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O: Oberflächenphysik
O 29: Poster session II (Nanostructures, Magnetism, Particles and clusters, Scanning probe techniques, Time-resolved spectroscopy, Structure and dynamics, Semiconductor surfaces and interfaces, Oxides and insulators, Solid-liquid interfaces)
O 29.19: Poster
Mittwoch, 29. März 2006, 14:30–17:30, P2
DFT-Investigations of Coalescence Behaviour of small magic Si Clusters on Surfaces — •Wolfram Quester and Peter Nielaba — Fachbereich Physik, Universität Konstanz, 78457 Konstanz
Experimental results indicate that small magic Si clusters do not form islands of bulk Si on weakly interacting surfaces (HOPG). For Si4 this was confirmed in earlier calculations [1].
These investigations were extended to Si7. Potential energy curves of two approaching Si7 clusters were calculated for different reaction channels using Density Functional Theory implemented in the CPMD code available at [2]. It could be shown that there are fusion barriers higher than room temperature. This can be understood looking at the distribution of the electron density in the clusters.
The next step will be to model the graphite surface and investigate their influence on the cluster energetics.
[1] M. Grass, D. Fischer, M. Mathes, G. Ganteför and P. Nielaba, Appl. Phys. Lett., 81, 3810 (2002)
[2] www.cpmd.org