Molecular dynamics and electronic structure of metals: The Coulomb fission of highly charged metal clusters.

摘要

This thesis describes the simulations of molecular dynamics of metal clusters from first principles. The descriptions of LDA calculations, tight-binding methods and molecular dynamics are included in the first parts of the thesis (Chapter 1-4). A simple model to describe the coupling between rotation and vibration in a diatomic molecule is proposed and used to illustrate the transition between order and chaos. In the second part of the thesis (chapter 5-7), molecular dynamics simulations of Na, K, Rb, Cs Ag, Sr clusters were performed using a newly developed many-body potential based on local density calculations within the second moment approximation. The energetics of neutral clusters in the size range 13