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Theoretical Modeling of Epitaxial Graphene Growth on the Ir(111) Surface on Hardback by Holly Alexandra Tetlow
Theoretical Modeling of Epitaxial Graphene Growth on the Ir(111) Surface on Hardback by Holly Alexandra Tetlow
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Theoretical Modeling of Epitaxial Graphene Growth on the Ir(111) Surface

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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.
Release date Australia
October 11th, 2017
Audiences
  • Postgraduate, Research & Scholarly
  • Professional & Vocational
Edition
1st ed. 2017
Illustrations
63 Illustrations, color; 45 Illustrations, black and white; XV, 182 p. 108 illus., 63 illus. in color.
Pages
182
ISBN-13
9783319659718
Product ID
26870233

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