Temperature-induced structural transitions and vibrational properties of microclusters: ab-initio molecular dynamics studies

Abstract

We present the results of ab-initio molecular dynamics studies of selected microclusters of sodium, silicon and magnesium at finite temperatures, and especially discuss those obtained around room temperature. In particular, from the analysis of the atomic trajectories we can identify in some cases the existence of different isomers and the isomerization pathways. We have also calculated vibrational spectra at low temperatures and find that they can be used as a very sensitive structural probe also in sodium clusters, where the electronic properties are quite insensitive to the geometry. © 1991 Springer-Verlag.