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

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

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eng
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Publication
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1 online resource (192 pages)
Contents
  • "Supervisorâ{u0080}{u0099}s Foreword" -- "Abstract" -- Parts of this thesis have been published in the following journal articlesGrowth of epitaxial graphene: Theory and experiment, H. Tetlow, J. Posthuma de Boer, I.J. Ford, D.D. Vvedensky, J. Coraux, L. Kantorovich, Physics Reports, 542 (2014) 195â{u0080}{u0093}295.Ethylene decomposition on Ir(111): Initial path to graphene formation, Holly Tetlow, Joel Posthuma de Boer, Ian J. Ford, Dimitri D. Vvedensky, Davide Curcio, Luca Omiciuolo, Silvano Lizzit, Alessandro Baraldi, and Lev Kantorovich, Physical Chemistry -- "Acknowledgements" -- "Contents" -- "1 Review of Epitaxial Graphene Growth" -- "1.1 Epitaxial Graphene Growth" -- "1.1.1 Experimental Techniques" -- "1.2 The Graphene Growth Process" -- "1.2.1 Producing a Carbon Source" -- "1.2.2 Forming Carbon Clusters" -- "1.2.3 Graphene Formation on Ir(111)" -- "1.2.4 Graphene Substrate Interaction" -- "1.2.5 Removing Defects" -- "References" -- "2 Theoretical Modelling Methods" -- "2.1 Density Functional Theory" -- "2.1.1 Formalism" -- "2.1.2 The Exchange-Correlation Functional" -- "2.1.3 Van der Waals Forces in DFT" -- "2.2 Basis-Sets" -- "2.2.1 K-Point Sampling" -- "2.3 Pseudopotentials" -- "2.4 The Nudged Elastic Band Method" -- "2.4.1 Climbing Image NEB" -- "2.5 Lattice Dynamics" -- "2.5.1 Vibrational Free Energy" -- "2.6 Core Level Binding Energies" -- "2.7 Kinetics" -- "2.7.1 Transition State Theory" -- "2.7.2 Rate Equations" -- "2.7.3 Kinetic Monte Carlo" -- "2.7.4 Lattice-Based kMC" -- "2.8 Molecular Dynamics" -- "2.8.1 Canonical Ensemble: NVT" -- "2.8.2 Langevin Thermostat" -- "2.9 Ir(111) Surface Parameterisation" -- "2.9.1 Bulk Lattice Constant" -- "2.9.2 Ir(111) Surface" -- "2.9.3 Plane Wave Cutoff Energy" -- "References" -- "3 Producing a Source of Carbon: Hydrocarbon Decomposition" -- "3.1 Theoretical Method Outline" -- "3.2 Decomposition Reaction Scheme"
  • "3.3 Hydrocarbon Species" -- "3.4 Hydrogen" -- "3.5 Photoemission Experiments" -- "3.5.1 Binding Energy Calculations" -- "3.5.2 Interpretation of XPS Data" -- "3.6 Reaction Energy Barriers" -- "3.7 Rate Equations" -- "3.8 Conclusions" -- "References" -- "4 Hydrocarbon Decomposition: Kinetic Monte Carlo Algorithm" -- "4.1 Method" -- "4.2 Surface Lattice Grid" -- "4.3 Hydrocarbon Species" -- "4.4 Reactions" -- "4.4.1 Hydrogenation and Dehydrogenation Reactions" -- "4.4.2 H2 Desorption Reaction" -- "4.4.3 C-C Breaking and C-C Recombination Reactions" -- "4.4.4 Isomerisation Reactions" -- "4.4.5 Diffusion" -- "4.4.6 Product Species Fitting" -- "4.5 Time Step Calculation" -- "4.6 kMC Efficiency" -- "4.7 Conclusions" -- "5 Thermal Decomposition in Graphene Growth: Kinetic Monte Carlo Results" -- "5.1 Temperature Ramping Programmed Growth" -- "5.1.1 kMC Results" -- "5.1.2 Comparison with Experimental Results" -- "5.1.3 Energy Barrier Tuning" -- "5.1.4 Comparison with Rate Equations" -- "5.2 Fixed Temperature Programmed Growth (kMC)" -- "5.3 Ethylene Decomposition on Pt(111)" -- "5.3.1 Energy Barriers" -- "5.3.2 kMC Results" -- "5.4 Chemical Vapour Deposition" -- "5.4.1 Ethylene" -- "5.4.2 Methane" -- "5.5 Conclusions" -- "References" -- "6 Beginnings of Growth: Carbon Cluster Nucleation" -- "6.1 Classical Nucleation Theory" -- "6.1.1 Derivation of Î{u0094}Ï{u0086}(N)" -- "6.2 Carbon Clusters" -- "6.2.1 Rotational Multiplicity" -- "6.3 Zero-Temperature Formation Energy" -- "6.4 Temperature Dependence of the Work of Formation" -- "6.5 Vibrational Free Energy Dependence on Cluster Type" -- "6.6 Cluster Isomerisation During Growth" -- "6.7 Conclusions" -- "References" -- "7 Removing Defects: Healing Single Vacancy Defects" -- "7.1 Theoretical Method Outline" -- "7.2 Single Vacancy Defects" -- "7.3 Langevin Thermostat" -- "7.3.1 Computation of Phonon DOS"
  • "7.3.2 Choice of the Damping Parameter" -- "7.4 Molecular Dynamics Simulations of Defect Healing" -- "7.4.1 System Configuration" -- "7.4.2 Initialisation" -- "7.4.3 Ethylene Molecule Deposition" -- "7.4.4 Ethylene Molecule Starting Position" -- "7.4.5 Simulation Results" -- "7.4.6 Conclusions from the MD Simulations" -- "7.4.7 Final States" -- "7.5 NEB Healing of the Single Vacancy Defect" -- "7.6 Conclusions" -- "References" -- "8 Final Remarks" -- "8.1 Conclusions" -- "8.2 Limitations and Further Work" -- "References" -- "Appendix A Hydrocarbon Decomposition" -- "A.1 Lowest Energy Hydrocarbon Geometries" -- "A.1.1 NEB Reaction Profiles" -- "A.1.2 Core Level Binding Energy Calculations" -- "A.1.3 Convergence of Energy Barriers with Number of Layers" -- "A.1.4 H2 Desorption" -- "A.1.5 Pre-exponential Factors" -- "A.1.6 Vibrational Frequency Calculations and Coverage Effects" -- "A.1.7 Rate Equations" -- "Appendix B Carbon Clusters and Their Formation Energy at T=0"
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9783319659725
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Theoretical Modeling of Epitaxial Graphene Growth on the Ir(111) Surface
Title
Theoretical Modeling of Epitaxial Graphene Growth on the Ir(111) Surface
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eng
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Theoretical Modeling of Epitaxial Graphene Growth on the Ir(111) Surface
Label
Theoretical Modeling of Epitaxial Graphene Growth on the Ir(111) Surface
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http://libproxy.rpi.edu/login?url=https://ebookcentral.proquest.com/lib/rpi/detail.action?docID=5087750
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multicolored
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text
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txt
Content type MARC source
rdacontent
Contents
  • "Supervisorâ{u0080}{u0099}s Foreword" -- "Abstract" -- Parts of this thesis have been published in the following journal articlesGrowth of epitaxial graphene: Theory and experiment, H. Tetlow, J. Posthuma de Boer, I.J. Ford, D.D. Vvedensky, J. Coraux, L. Kantorovich, Physics Reports, 542 (2014) 195â{u0080}{u0093}295.Ethylene decomposition on Ir(111): Initial path to graphene formation, Holly Tetlow, Joel Posthuma de Boer, Ian J. Ford, Dimitri D. Vvedensky, Davide Curcio, Luca Omiciuolo, Silvano Lizzit, Alessandro Baraldi, and Lev Kantorovich, Physical Chemistry -- "Acknowledgements" -- "Contents" -- "1 Review of Epitaxial Graphene Growth" -- "1.1 Epitaxial Graphene Growth" -- "1.1.1 Experimental Techniques" -- "1.2 The Graphene Growth Process" -- "1.2.1 Producing a Carbon Source" -- "1.2.2 Forming Carbon Clusters" -- "1.2.3 Graphene Formation on Ir(111)" -- "1.2.4 Graphene Substrate Interaction" -- "1.2.5 Removing Defects" -- "References" -- "2 Theoretical Modelling Methods" -- "2.1 Density Functional Theory" -- "2.1.1 Formalism" -- "2.1.2 The Exchange-Correlation Functional" -- "2.1.3 Van der Waals Forces in DFT" -- "2.2 Basis-Sets" -- "2.2.1 K-Point Sampling" -- "2.3 Pseudopotentials" -- "2.4 The Nudged Elastic Band Method" -- "2.4.1 Climbing Image NEB" -- "2.5 Lattice Dynamics" -- "2.5.1 Vibrational Free Energy" -- "2.6 Core Level Binding Energies" -- "2.7 Kinetics" -- "2.7.1 Transition State Theory" -- "2.7.2 Rate Equations" -- "2.7.3 Kinetic Monte Carlo" -- "2.7.4 Lattice-Based kMC" -- "2.8 Molecular Dynamics" -- "2.8.1 Canonical Ensemble: NVT" -- "2.8.2 Langevin Thermostat" -- "2.9 Ir(111) Surface Parameterisation" -- "2.9.1 Bulk Lattice Constant" -- "2.9.2 Ir(111) Surface" -- "2.9.3 Plane Wave Cutoff Energy" -- "References" -- "3 Producing a Source of Carbon: Hydrocarbon Decomposition" -- "3.1 Theoretical Method Outline" -- "3.2 Decomposition Reaction Scheme"
  • "3.3 Hydrocarbon Species" -- "3.4 Hydrogen" -- "3.5 Photoemission Experiments" -- "3.5.1 Binding Energy Calculations" -- "3.5.2 Interpretation of XPS Data" -- "3.6 Reaction Energy Barriers" -- "3.7 Rate Equations" -- "3.8 Conclusions" -- "References" -- "4 Hydrocarbon Decomposition: Kinetic Monte Carlo Algorithm" -- "4.1 Method" -- "4.2 Surface Lattice Grid" -- "4.3 Hydrocarbon Species" -- "4.4 Reactions" -- "4.4.1 Hydrogenation and Dehydrogenation Reactions" -- "4.4.2 H2 Desorption Reaction" -- "4.4.3 C-C Breaking and C-C Recombination Reactions" -- "4.4.4 Isomerisation Reactions" -- "4.4.5 Diffusion" -- "4.4.6 Product Species Fitting" -- "4.5 Time Step Calculation" -- "4.6 kMC Efficiency" -- "4.7 Conclusions" -- "5 Thermal Decomposition in Graphene Growth: Kinetic Monte Carlo Results" -- "5.1 Temperature Ramping Programmed Growth" -- "5.1.1 kMC Results" -- "5.1.2 Comparison with Experimental Results" -- "5.1.3 Energy Barrier Tuning" -- "5.1.4 Comparison with Rate Equations" -- "5.2 Fixed Temperature Programmed Growth (kMC)" -- "5.3 Ethylene Decomposition on Pt(111)" -- "5.3.1 Energy Barriers" -- "5.3.2 kMC Results" -- "5.4 Chemical Vapour Deposition" -- "5.4.1 Ethylene" -- "5.4.2 Methane" -- "5.5 Conclusions" -- "References" -- "6 Beginnings of Growth: Carbon Cluster Nucleation" -- "6.1 Classical Nucleation Theory" -- "6.1.1 Derivation of Î{u0094}Ï{u0086}(N)" -- "6.2 Carbon Clusters" -- "6.2.1 Rotational Multiplicity" -- "6.3 Zero-Temperature Formation Energy" -- "6.4 Temperature Dependence of the Work of Formation" -- "6.5 Vibrational Free Energy Dependence on Cluster Type" -- "6.6 Cluster Isomerisation During Growth" -- "6.7 Conclusions" -- "References" -- "7 Removing Defects: Healing Single Vacancy Defects" -- "7.1 Theoretical Method Outline" -- "7.2 Single Vacancy Defects" -- "7.3 Langevin Thermostat" -- "7.3.1 Computation of Phonon DOS"
  • "7.3.2 Choice of the Damping Parameter" -- "7.4 Molecular Dynamics Simulations of Defect Healing" -- "7.4.1 System Configuration" -- "7.4.2 Initialisation" -- "7.4.3 Ethylene Molecule Deposition" -- "7.4.4 Ethylene Molecule Starting Position" -- "7.4.5 Simulation Results" -- "7.4.6 Conclusions from the MD Simulations" -- "7.4.7 Final States" -- "7.5 NEB Healing of the Single Vacancy Defect" -- "7.6 Conclusions" -- "References" -- "8 Final Remarks" -- "8.1 Conclusions" -- "8.2 Limitations and Further Work" -- "References" -- "Appendix A Hydrocarbon Decomposition" -- "A.1 Lowest Energy Hydrocarbon Geometries" -- "A.1.1 NEB Reaction Profiles" -- "A.1.2 Core Level Binding Energy Calculations" -- "A.1.3 Convergence of Energy Barriers with Number of Layers" -- "A.1.4 H2 Desorption" -- "A.1.5 Pre-exponential Factors" -- "A.1.6 Vibrational Frequency Calculations and Coverage Effects" -- "A.1.7 Rate Equations" -- "Appendix B Carbon Clusters and Their Formation Energy at T=0"
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