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 K_xC₆₀ and Rb_xC₆₀ 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 C₆₀^x− ions and on the surface free energy of fullerene layers is analysed.