Theoretical Modeling Of Epitaxial Graphene Growth On The Ir(111) Surface (springer Theses)
by Holly Alexandra Tetlow /
2017 / English / PDF
11.8 MB Download
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.
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 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.
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.