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Cover Art
Author Tetlow, Holly Alexandra.

Title Theoretical modeling of epitaxial graphene growth on the Ir(111) surface / Holly Alexandra Tetlow.

Published Cham : Springer, 2017.


Location Call No. Status
Physical description 1 online resource (XV, 182 pages).
Series Springer Theses, Recognizing Outstanding Ph. D. Research,
Springer theses.
Springer Physics and Astronomy eBooks 2017 English+International
Notes "Doctoral thesis accepted by the King's College London, UK."
Contents Introduction -- Theoretical Methods -- Producing a Source of Carbon: Hydrocarbon Decomposition -- Hydrocarbon Decomposition: Kinetic Monte Carlo Algorithm -- Thermal Decomposition in Graphene Growth: Kinetic Monte Carlo Results -- Beginnings of Growth: Carbon Cluster Nucleation -- Removing Defects: Healing Single Vacancy Defects -- Final Remarks.
Bibliography Includes bibliographical references.
Summary 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.
Other author SpringerLink issuing body.
Subject Graphene -- Mathematical models.
Surfaces (Technology)
Interfaces (Physical sciences)
Thin films.
Electronic books.
ISBN 9783319659725
9783319659718 (print)
Standard Number 10.1007/978-3-319-65972-5