Theoretical Modeling of Epitaxial Graphene Growth on the Ir(111) Surface

Description

One possible method of producing high-quality graphene is to grow it epitaxially; this thesis investigates the mechanisms involved in doing so. It describes how the initial stages of growth on the Ir(111) surface are modelled using both rate equations and kinetic Monte Carlo, based upon nudged elastic band (NEB) calculated reaction energy barriers. The results show that the decomposition mechanism involves production of C monomers by breaking the C-C bond. In turn, the thesis explores the nucleation of carbon clusters on the surface from C monomers prior to graphene formation. Small arch-shaped clusters containing four to six C atoms, which may be key in graphene formation, are predicted to be long-lived on the surface. In closing, the healing of single vacancy defects in the graphene/Ir(111) surface is investigated, and attempts to heal said defects using ethylene molecules is simulated with molecular dynamics and NEB calculated energy barriers. Front Matter ....Pages i-xv Review of Epitaxial Graphene Growth (Holly Alexandra Tetlow)....Pages 1-35 Theoretical Modelling Methods (Holly Alexandra Tetlow)....Pages 37-66 Producing a Source of Carbon: Hydrocarbon Decomposition (Holly Alexandra Tetlow)....Pages 67-85 Hydrocarbon Decomposition: Kinetic Monte Carlo Algorithm (Holly Alexandra Tetlow)....Pages 87-104 Thermal Decomposition in Graphene Growth: Kinetic Monte Carlo Results (Holly Alexandra Tetlow)....Pages 105-125 Beginnings of Growth: Carbon Cluster Nucleation (Holly Alexandra Tetlow)....Pages 127-141 Removing Defects: Healing Single Vacancy Defects (Holly Alexandra Tetlow)....Pages 143-160 Final Remarks (Holly Alexandra Tetlow)....Pages 161-166 Back Matter ....Pages 167-182