Structures and melting of Cu-n (n=13, 14, 19, 55, 56) clusters


Ozcelik S. , Guvenc Z.

SURFACE SCIENCE, cilt.532, ss.312-316, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

Özet

Constant-energy molecular dynamics simulation was utilized to study the most stable geometrical structures, binding energy, melting, phase changes of Cu-n (n = 13, 14, 19, 55, 56) clusters. These sizes form shell and near shell structures. The cohesion of clusters is modeled by an embedded-atom potential, which contains many-body atomic interaction terms. Phase space coordinates which are generated along high-energy trajectories are used as the initial configurations (500 independent configurations) for thermal quenching in order to obtain the most stable isomers. The melting temperatures of the clusters are estimated. The melting-like transition is described in terms of relative root-mean-square bond-length fluctuations, specific heats, and caloric curves. (C) 2003 Elsevier Science B.V. All rights reserved.