Modelling of Kr+n clusters IV:: Structural changes in Kr+3 and Kr+4

Constant-energy and constant-temperature Monte Carlo simulations have been performed to get insight into temperature-dependent structural changes taking place in the smallest krypton cluster cations, Kr-3(+) and Kr-4(+). It is well known that trimers and tetramers form ionic cores of larger rare-gas cluster cations. The two smallest ionic clusters of krypton are thus used to analyze possible structural changes occurring in ionic cores of larger Kr clusters. The intra-cluster interactions are described using previously developed diatomics-in-molecules models for the Kr-n(+) clusters with the inclusion of the spin-orbit coupling and the most important three-body nonadditivities. (c) 2006 Elsevier B.V. All rights reserved.