Kinetics and equilibrium of small metallic clusters: Ab initio confinement molecular dynamics study of Au4
Institute of Thermophysics, 630090 Novosibirsk, Russia
2 Department of Chemistry at the Humboldt-Universitat zu Berlin, Brook-Taylor-Straße 2, 12489 Berlin, Germany
Corresponding author: a email@example.com
Published online: 3 July 2003
The ab initio molecular dynamics (AIMD)  is combined with the heuristic, successive confinement method of surveying a potential energy surface (PES) , thereby offering a framework for the simulation study of kinetics and equilibrium properties of metallic clusters. This approach is applied to the study of Au4, a cluster possessing a simple but specific PES, which consists of very shallow and deep basins and due to this presents a challenge to the conventional AIMD methods. Among other things, the probabilities of the transitions between isomers have been found, and on this basis, both the time-dependent and equilibrium populations of the isomers have been calculated for the conditions typical of the NeNePo experiments  in the femtosecond pump-probe spectroscopy.
PACS: 36.40.-c – Atomic and molecular clusters / 31.15.Ar – Ab initio calculations / 31.15.Qg – Molecular dynamics and other numerical methods
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2003