Journal of Chemical Physics, Vol.120, No.1, 230-234, 2004
Degradation of inter-atomic bonds during structural phase change in intermediate Ni-clusters (Ni-39-Ni-49)
Results based on a symmetry- and spin-unrestricted tight-binding molecular-dynamics study are presented for the ground-state geometries of intermediate Ni-n, nis an element of[39,49], clusters. A structural phase change is found to take place around n=43 during which a structural transition from fcc/hcp structure to icosahedral one is observed. This is in good agreement with recent experimental findings. This structural transition is found to be associated with a degradation of the inter-atomic bond energy which indicates that the inter-atomic bond does not only depend on the coordination number of each atom but also on its point group symmetry. (C) 2004 American Institute of Physics.