Final Remarks

Abstract

This thesis presented a theoretical study about the growth of epitaxial graphene on the Ir(111) surface. The main area of focus was the early stages of graphene growth, where typically hydrocarbon species thermally decompose on the surface to form the C-species that are required for forming graphene. Following from this carbon clusters can nucleate on the surface, which then go on to form graphene islands. Specifically the thermal decomposition of ethylene on the Ir(111) surface and the nucleation of carbon clusters were studied in detail. Healing of graphene defects when graphene is grown on the Ir(111) surface was also investigated. In order to study these processes a variety of theoretical techniques were employed. Most of these were based on density functional theory (DFT) calculations. These methods were discussed in detail along with specific details pertaining to the Ir(111) system that was used in the calculations.