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Theoretical Modeling of Epitaxial Graphene Growth on the Ir(111) Surface (Hardcover, 1st ed. 2017)
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Theoretical Modeling of Epitaxial Graphene Growth on the Ir(111) Surface (Hardcover, 1st ed. 2017)
Series: Springer Theses
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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.
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