Computer-Based Modeling of Novel Carbon Systems and Their Properties (eBook)

Preface 6
Contents 8
Chapter 1: Liquid Carbon: Freezing Line and Structure Near Freezing 10
1.1 Introduction 10
1.2 Carbon Phase Diagram: Some Important Characteristics 11
1.3 Modeling Carbon 12
1.4 The Graphite--Diamond--Liquid Phase Diagram of LCBOPI+ 13
1.4.1 Computational Methods 13
1.4.2 The LCBOPI+ Phase Diagram 17
1.4.3 Diamond Melting According to LCBOPII 23
1.4.4 Recent Developments 23
1.5 The Nature of Liquid Carbon: Absence of a First-Order Liquid--Liquid Phase Transition 24
1.5.1 A Short History of Carbon LLPT 24
1.5.2 Properties of Liquid Carbon, According to Selected BOPs 28
1.5.2.1 Computational Methods 28
1.5.2.2 Radial Distribution Functions 29
1.5.2.3 Equation of State 31
1.5.2.4 Coordination 35
1.5.2.5 Discussion 38
1.5.3 No Liquid--Liquid Phase Transition in the Stable Liquid Region 40
1.6 Summary and Outlook 42
References 44
Chapter 2: Structure, Stability and Electronic Properties of Nanodiamonds 46
2.1 Introduction 46
2.2 Nanodiamond Sources 47
2.2.1 Nanodiamond in and from Outer Space 47
2.2.2 Nanodiamonds in Detonation Soots and Ultra-Dispersed-Diamond (UDD) Films 49
2.2.3 Nanodiamond Produced by Chemical Vapor Deposition and Ultra-Nanocrystalline Diamond (UNCD) Films 51
2.2.4 Nanodiamond in Oil: Diamondoids 53
2.3 Structural Properties of Nanodiamonds 53
2.4 Stability of Nanodiamonds 55
2.5 Electronic Properties of Nanodiamonds 57
2.6 Conclusions and Outlook 62
References 64
Chapter 3: Hexagon Preserving Carbon Nanofoams 66
3.1 Introduction 66
3.2 General Considerations and Computational Methods 69
3.3 Structures 71
3.4 Energetics and Mechanical Stability 75
3.5 Electronic Properties 79
3.6 Defected Graphite 80
3.7 Glitter 82
3.8 Conclusions 84
References 85
Chapter 4: Simulations of the Structural and Chemical Properties of Nanoporous Carbon 87
4.1 Introduction 87
4.2 Experimental Investigations of the Structure of NPC 89
4.2.1 Pyrolysis of Hydrocarbons 89
4.2.2 The Template Method 91
4.2.3 Arc Discharge 92
4.2.4 Supersonic Cluster Beam Deposition Method 94
4.3 Structural Modeling of NPC 95
4.3.1 Tiling Theory for sp2-Carbons 95
4.3.2 Semi-empirical Methods 100
4.3.3 Synthesis Simulations 103
4.3.4 Schwarzites 106
4.3.5 Defect Motifs in NPC 108
4.3.5.1 Ab Initio Atomistic Thermodynamics 110
4.3.5.2 Energetics of Defect Motifs 112
4.4 Properties of NPC 114
4.4.1 Mechanical Properties of NPC 114
4.4.2 Vibrational Properties of NPC 117
4.4.3 Electronic Structure of NPC 119
4.4.3.1 Electronic Structure of the Defect Motifs 119
4.4.3.2 Electronic Structure of Schwarzites 121
4.5 Chemical Properties of NPC 123
4.5.1 Graphitization of NPC 123
4.5.2 Molecular Adsorption in NPC 125
4.5.3 Oxidation of NPC 127
4.5.3.1 Ab Initio Atomistic Thermodynamics for Gas Adsorption 128
4.5.3.2 Oxidation of Defect Motifs in NPC 130
4.6 Summary of the Structural and Chemical Properties of Nanoporous Carbon 132
References 134
Chapter 5: Amorphous Carbon and Related Materials 137
5.1 Introduction 137
5.2 Experimental Essentials and Conceptual Models 139
5.3 A Short History of Interaction Potentials for Carbon 142
5.4 The Simulation of Bulk Amorphous Carbon 148
5.4.1 Liquid Quenching -- Justification 148
5.4.2 Liquid Quenching -- Practicalities 150
5.4.3 Properties of Bulk Amorphous Carbon 153
5.5 The Simulation of Amorphous Carbon Thin Films 157
5.5.1 Energy Effects 158
5.5.1.1 Surface Effects and Impact Processes 161
5.5.2 Temperature Effects 163
5.6 Related Carbon Materials 167
5.7 Summary 172
References 173
Chapter 6: Structural, Mechanical, and Superconducting Properties of Clathrates 178
6.1 Introduction 178
6.2 Clathrate Topology 179
6.2.1 The Simplest Fullerenic Clathrates 179
6.2.2 From Complex Clathrates to Nanodiamonds 182
6.2.3 Lattice vs. Electronic Structure of Fullerenic Clathrates 187
6.2.4 Three-Dimensional Fullerene Polymers 191
6.3 Mechanical Properties of Carbon Clathrates 193
6.3.1 Elastic Properties 193
6.3.2 Plastic Properties: Harder than Diamond? 195
6.4 Electronic Properties of Clathrates 197
6.4.1 Electronic Properties of Empty Clathrates 197
6.4.2 Endohedrally Doped Silicon Clathrates 198
6.4.3 Endohedrally Doped Carbon Clathrates 200
6.5 Superconductivity 204
6.5.1 Doped Silicon Clathrates 205
6.5.2 Doped Carbon Clathrates 207
6.6 Conclusion 209
References 210
Chapter 7: Exotic Carbon Phases: Structure and Properties 214
7.1 Introduction 214
7.2 Fullerene-Based Solids 218
7.3 Quasi-Graphite Structure 226
7.4 Negatively Curved Graphite `Schwarzites' 232
7.5 Carbon Replica of Zeolite Nanotemplates 238
7.6 Local Moments and Dangling-Bond Magnetism of Carbon Structures 243
References 244
Index 248