The medium-sized charged [formula omitted] ( n = 7–13) clusters: A relativistic computational investigation

Abstract

The geometries and electronic properties of the medium-sized YbSi n ± ( n = 7–13) clusters are investigated systematically by using relativistic density functional method. The medium-sized YbSi n ± clusters with n = 8, 9, 10, and 13 significantly deform their neutral geometries, which are confirmed by the calculated AIP and VIP values. The relative stabilities in terms of the calculated fragmentation energies exhibit that the YbSi n + ( n = 8, 10, 13) and YbSi n - ( n = 8, 10, 12) clusters have stronger abundances than their corresponding neighbors; the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) gaps of the charged clusters are increased generally as the cluster size going from n = 7 to 13; the large HOMO–LUMO gaps of charged clusters indicate that their chemical activities are weaker than those of their neutral counterparts, especially for n = 7, 10, and 13 clusters. Generally, the obtained or removed charge influences electronic and geometrical structures of the charged clusters.