Monte-carlo simulation of nanostructuring processes in KxC60 layers
Andrei Touzik, H. Hermann, K.Wetzig
Leibniz Institute for Solid State and
Materials Research Dresden, Helmholtz St. 20, Dresden, D-01069 Germany.
Recently it has been discovered that structural transformations take place on
the surface during electrochemical dopig of fullerene layers with alkali
metals ions. Nano-scale structures with average size between 20 and 50 nm can
be produced at the electrode-electrolyte interface by electrochemical
injection of K+ and Rb+ into the layer. Kinetic Monte-Carlo (KMC) method is
used to simulate the formation of nanostructures in K- and Rb-doped fullerene
layers. It has been found that phase transformations in the fullerene layer
are responsible for the phenomena observed. Thermodynamical phase stability
depends on balance between Madelung energy and energy of C60-C60 electronic
shells interaction. The method is implemented as portable C and FORTRAN code
for UNIX and Windows platforms. Multi-tier design of the application allows to
take advantage of location transparency, data integrity and enhanced code
re-use. Component object model (COM) support facilates integration with
scripting languages and sofware used for data presentation. The dependence of
particle size and kinetics of the process on alkali metal content is
investigated. Possible applications of the alkali-metal doped fullerene layers
as random arrays of nanoelectrodes are considered.