Experiments and Theoretical Modeling of Fullerene-like CNx and CPx Thin Film Structures

This thesis concerns the materials science of carbon-based fullerene-like structures as a basis for the improvement of the applicability of FL-CNx protective thin films. In particular, structural origins of mechanical properties of FL-CNx coatings and water adsorption on their surface were investigated, both of which are critical parameters for their application as, e.g., computer hard disk protective coatings. Also, prospective FL-CPx structures were investigated by first-principles modeling. I present an introduction to theoretical methods used to study the effects of nitrogen and phosphorus as dopant elements. The modeling results include pure phosphorus clusters, mixed carbon-phosphorus clusters, and growth of fullerenelike phospho-carbide structures. Finally, I present some implications for the synthesis of FL-CPx thin films and the extension of the research to other dopant elements including sulphur, arsenic, and germanium.