Contents

• Contents
• List of Abbreviations
• Introduction
  • The Evolution of Cluster Science
  • Thesis Overview
• The Structure of Clusters
  • Introduction
  • Methods
    • The potential
    • Searching the potential energy surface
  • Results
    • Icosahedral clusters
    • Decahedral clusters
    • Close-packed clusters
    • Structures at long range
  • Discussion
• Thermodynamics of Small Lennard-Jones Clusters
  • Introduction
  • Simulation Methods
  • The 55-atom Lennard-Jones Cluster
  • The Harmonic Superposition Method
  • Anharmonicity
    • The effect of transition state valleys
    • The effect of well anharmonicity
  • Thermodynamic Properties
  • Van der Waals Loops and Size Dependence
• The Structure and Stability of Simple Liquids
  • Introduction
  • Methods
  • Correlation Diagrams
  • Liquid Structure
  • The 55-atom Morse Cluster
  • Electronic vs Geometric Magic Numbers
• On Relaxation to the Global Minimum
  • Introduction
  • Methods
  • The Standard Potential Energy Surface
  • Modified Potential Energy Surfaces
    • Barrier heights
    • The slope of the funnel
    • Kinetic bottlenecks
    • Multiple funnels
  • Summary
• Characterizing the Topography of a Potential Energy Surface
  • Introduction
  • Traversing the Potential Energy Surface
  • The PES of the 13-atom Morse Cluster
  • Pathways for Lennard-Jones Clusters
• Conclusions
• References
• Publications