Making sense of the conflicting magic numbers in WSinclusters

摘要: First principles studies on the geometric structure, stability, and electronic structure of WSin clusters, n = 6-16, have been carried out to show that observed differing “magic sizes” for clusters are associated with nature growth processes. The WSi12 cluster, as a magic species in experiments reacting transition metal ions silane, is not stable due filled shell 18 electrons, previously proposed, but its atomic arrests further because an endohedral site. In fact, it found all these 5d shells except WSi12, which has 5d8 configuration caused by crystal field splitting. stability WSi15+, highly generated vaporizing silicon carbonyls, shown be combination features. findings compared previous results CrSin clusters.