Structures and its evolution of Ba_n (n = 2 ～ 14) clusters

摘要

We have studied the atomic structure and the electronic properties of Ba_n clusters by the ab initio molecular dynamics method. We find that a structural transition to the bulk-like structure begins at Ba_9 cluster, and the structures of the clusters are transferred to be icosahedral-like around n = 13. The relatively high stability for Ba_4, Ba_(10) and Ba_(13) clusters are observed.