| Preface Chapter 1 Introduction Chapter 2 Interatomic Potentials 2.1 Quantum Mechanical Treatment of the Many-Particle Problem 2.2 Potential Energy Surface 2.3 Pair Potential Approximation 2.4 Advantages and Limitations of the Pair Potential Approximation 2.5 Phenomenological Potentials 2.5.1 Buckingham Potentials 2.5.2 Morse Potentials 2.5.3 Lennard-Jones Potentials 2.5.4 Barker Potentials for Krypton and Xenon 2.6 Pseudo Potentials 2.6.1 Schommers Potential for Aluminium 2.7 Many-Body Potentials Chapter 3 Molecular Dynamics 3.1 Models for Molecular Dynamics Calculations 3.1.1 Initial Values 3.1.2 Isothermal Equilibration 3.1.3 Boundaries 3.1.4 Nano-Design and Nano-Construction 3.2 Visualization Techniques 3.3 Solution of the Equations of Motion 3.3.1 Verlet Algorithms 3.3.2 Nordsieck/Gear Predictor-Corrector 3.3.3 Assessment of the Integration Algorithms 3.3.4 Other Methods 3.3.5 Normalized Quantities 3.4 Efficient Force Field Computation 3.4.1 Force Derivation 3.4.2 List Method 3.4.3 Cell Algorithms 3.4.4 SPSM Procedure 3.4.5 Discussion 3.5 Implementation Chapter 4 Characterization of Nano-Systems 4.1 Thermal Stability 4.2 Basic Material Properties 4.3 Wear at the Nanometer Level 4.4 Mean Values and Correlation Functions 4.4.1 Ensemble Theory 4.4.2 Pair Correlation Function 4.4.3 Mean-Square Displacement 4.4.4 Velocity Auto-Correlation Function 4.4.5 Generalized Phonon Density of States 4.4.6 Structure Factor 4.4.7 Additional Remarks Chapter 5 Nano-Engineering -- Studies and Conclusions 5.1 Functional Nanostructures 5.2 Nano-Machines 5.3 Nano-Clusters 5.3.1 Structural Examinations 5.3.2 Dynamics of the A1500 States 5.3.3 Influence of the Initial Conditions 5.3.4 Influence of the Initial Temperature 5.3.5 Influence of the Crystalline Structure 5.3.6 Influence of the Outer Shape and Cluster Size 5.3.7 Influence of the Interaction Potential （Material） Bibliography Index |
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