Cluster isomerization induced by electron attachment

Abstract

In this paper we explore the mechanisms of cluster isomerization induced by electron attachment to small, neutral Na4Cl4 clusters, with the localization of an excess electron inducing structural configurational changes within the cluster. The constant temperature quantum path integral molecular dynamics method was applied to obtain information of the structure and energetics of the cluster as well as the binding energy and the charge distribution of the excess electron for Na4Cl−4 clusters, over the temperature range of 50–1200 K. The attachment of an excess electron to the ionic cluster induced two types of configurational modifications, which can be traced to the role of the excess electron as a pseudonegative ion and to the partial neutralization of a single cation by the excess electron. Consequently, the induction of isomerization at moderately low temperatures, in conjunction with the appearance of new nuclear configurations of the negative cluster, which have no counterpart in the neutral parent cluster, are exhibited.