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

Holly Alexandra Tetlow (Autor)

Buch | Softcover

XV, 182 Seiten

2018 | 1. Softcover reprint of the original 1st ed. 2017
Springer International Publishing (Verlag)
978-3-319-88140-9 (ISBN)

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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.

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.

Erscheint lt. Verlag	15.8.2018
Reihe/Serie	Springer Theses
Zusatzinfo	XV, 182 p. 108 illus., 63 illus. in color.
Verlagsort	Cham
Sprache	englisch
Maße	155 x 235 mm
Gewicht	314 g
Themenwelt	Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik
	Naturwissenschaften ► Physik / Astronomie ► Festkörperphysik
	Naturwissenschaften ► Physik / Astronomie ► Theoretische Physik
	Technik ► Maschinenbau
Schlagworte	carbon clusters • density functional theory • Epitaxial Growth of Graphene • Graphene on Iridium • Kinetic Monte Carlo • Modeling Graphene Growth • Nucleation of Carbon • Thermal Decomposition in Graphene Growth
ISBN-10	3-319-88140-X / 331988140X
ISBN-13	978-3-319-88140-9 / 9783319881409
Zustand	Neuware