Structure and spectroscopy of small atomic clusters

Abstract

The geometrical arrangement of the atoms is one of the most important properties of any material. In principle, it can be found from calculations of the total energy of the system, but accurate solutions of the Schrödinger equation can be found for relatively few systems, and the density functional formalism — combined with simulated annealing at finite temperatures — provides a method for both calculating energies and avoiding unfavourable minima in the energy surface. We outline some of the methods that can provide experimental spectroscopic information about the structures of atomic clusters, and we show how density functional calculations can aid, in particular, the analysis of photodetachment measurements and provide interesting and unexpected results.KeywordsChem PhysPhotoelectron SpectrumCluster AnionStable IsomerNeutral ClusterThese keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.