Structure and chemical bonding in high density amorphous carbon

G. Jungnickel, M. Kühn, S. Deutschmann, F. Richter, U. Stephan, P. Blaudeck, Th. Frauenheim
Institut für Physik
Technische Universität Chemnitz
Chemnitz (Germany)

The microstructure of high density amorphous carbon materials prepared by direct and filtered cathodic arc deposition was studied by electron diffraction measurements and molecular dynamics (MD) as well as Monte-Carlo (MC) modelling. The MD simulation, performed bz a quenching of a liquid, is based on a semiempirical density functional (DF) approach. The MC simulation uses a modified WWW algorithm and an empirical classical description of the atomic interactions. By comparison of the experimental results with theoreticallz simulated diffraction data, the atomic structure and chemical bonding in the a-C films are analysed and structure-property correlations are discussed.