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Dresden 2003 – scientific programme

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DY: Dynamik und Statistische Physik

DY 25: Growth processes and interface features I

DY 25.4: Talk

Tuesday, March 25, 2003, 15:45–16:00, G\"OR/229

Simulation of nanostructuring processes in alkali-metal doped fullerene layers — •Andrei Touzik, Helmut Hermann und Klaus Wetzig — Institut für Festkörper- und Werkstofforschung Dresden, Postfach 270016, 01171 Dresden

Nanostructure formation in alkali metal doped C60 fullerene layers under electrochemical conditions is simulated. Effects of homogeneous phase stability, chemical reactitivy and interfacial phenomena are considered in the framework of kinetic Monte-Carlo (KMC), quantum and empirical molecular dynamics. It was found that in the definite alkali metal contents themodynamical instability leads to a phase separation in KxC60 and RbxC60 layers, which in turn has a critical effect on their structure and electrical properties. The results of KMC calculations provide a new interpretation for previous 13C NMR data on thermally induced phase transformations in potassium and rubidium fullerides. Additionally, the influence of the charge transfer on chemical reactivity of C60 molecules and C60x ions and on the surface free energy of fullerene layers is analysed.

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