Molecular dynamics study on different melting behaviors of CuN (N=51-53) clusters

The structural changes of three Cu clusters containing 51-53 atoms during their melting processes have been studied by employing molecular dynamics simulations. The local structures in the atomic density shells are presented according to the pair index of Honeycutt and Andersen. Structural transformation temperatures of the three clusters are increased on increasing the cluster size. Owing to structural differences in these three clusters, their different melting behaviors can be observed. The simulations provide the implications for us to understand the effect of atomic packing in these clusters with icosahedron-based geometries on causing the structural change differences at elevated temperature. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim