Theoretical study on the structural properties of alkali-metal heteroclusters
Physical and Theoretical Chemistry, University of Saarland, 66123 Saarbrücken, Germany
Corresponding author: a email@example.com
Published online: 24 January 2009
Results of a theoretical study of the lowest-energy structures of (KCs)n and (RbCs)n bimetallic clusters with N=2n up to 50 atoms are presented. We observed the presence of a dominant structural motif, the fivefold pancake, in the structural evolution of the binary (KCs)n and (RbCs)n clusters with size. Moreover, the bimetallic clusters display a much more regular growth behaviour compared to that of the monoatomic KN, RbN and CsN clusters. The obtained geometries belong to a family of pIh structures reported recently for series of binary transition metal clusters.
PACS: 61.46.-w – Structure of nanoscale materials / 68.65.-k – Low-dimensional, mesoscopic, and nanoscale systems: structure and nonelectronic properties / 36.40.-c – Atomic and molecular clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2009