摘要: We have studied the atomic structure and electronic properties of Ban clusters by ab initio molecular dynamics method. find that a structural transition to bulk-like begins at Ba9 cluster, structures are transferred be icosahedral-like around n = 13. The relatively high stability for Ba4, Ba10 Ba13 observed.
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Quantum theory of real materials Kluwer Academic Publishers. ,(1996) , 10.1007/978-1-4613-0461-6