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

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

Buch | Hardcover
XV, 182 Seiten
2017 | 1st ed. 2017
Springer International Publishing (Verlag)
978-3-319-65971-8 (ISBN)
CHF 74,85 inkl. MwSt
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.

Erscheinungsdatum
Reihe/Serie Springer Theses
Zusatzinfo XV, 182 p. 108 illus., 63 illus. in color.
Verlagsort Cham
Sprache englisch
Maße 155 x 235 mm
Gewicht 467 g
Themenwelt Naturwissenschaften Physik / Astronomie Atom- / Kern- / Molekularphysik
Naturwissenschaften Physik / Astronomie Festkörperphysik
Naturwissenschaften Physik / Astronomie Theoretische Physik
Technik Maschinenbau
Schlagworte carbon clusters • Condensed matter physics (liquid state & solid sta • Condensed matter physics (liquid state & solid sta • density functional theory • Epitaxial Growth of Graphene • Graphene on Iridium • Kinetic Monte Carlo • Materials Science • Modeling Graphene Growth • nanotechnology • Nucleation of Carbon • Physics • Physics and Astronomy • Surface and Interface Science, Thin Films • Surface chemistry & adsorption • surface chemistry & adsorption • Surfaces and Interfaces, Thin Films • Thermal Decomposition in Graphene Growth
ISBN-10 3-319-65971-5 / 3319659715
ISBN-13 978-3-319-65971-8 / 9783319659718
Zustand Neuware
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