Degradation of inter-atomic bonds during structural phase change in intermediate Ni-clusters (Ni39-Ni49).
Results based on a symmetry- and spin-unrestricted tight-binding molecular-dynamics study are presented for the ground-state geometries of intermediate Ni(n), n in [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.
Andriotis
Antonis N
AN
Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas, P.O. Box 1527, 71110 Heraklio, Crete, Greece. andriot@iesl.forth.gr
Menon
Madhu
M