Structures and its evolution of Ban (n = 2 ~ 14) clusters
Institute of Solid State Physics, Academia Sinica, 230031-Hefei,
2 Department of Chemistry, Chinese University of Hong Kong, Shatin, Hong Kong, P.R. China
3 Department of Physics, Fudan University, Shanghai, P.R. China
Published online: 15 September 2001
We have studied the atomic structure and the electronic properties of Ban clusters by the ab initio molecular dynamics method. We find that a structural transition to the bulk-like structure begins at Ba9 cluster, and the structures of the clusters are transferred to be icosahedral-like around n=13. The relatively high stability for Ba4, Ba10 and Ba13 clusters are observed.
PACS: 36.40.-c – Atomic and molecular clusters / 36.40.Mr – Spectroscopy and geometrical structure of clusters
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2001