Effect of quenching temperature and size on atom movement and local structural change for small copper clusters containing 51-54 atoms during quenching processes

Structural changes are sensitive to the atom number for the small size clusters. However, it is hardly predicted for the effects of quenching temperature and contained atom number on the atom movements of these clusters with the modification of a removing or adding atom. In this paper, we demonstrate the formation of many topologically non-equivalent Cu clusters containing 51-54 atoms during quenching processes by means of atomistic simulations. By modifying annealing temperature, different pathways are observed. The simulation results show that the quenching temperature has large effect on the atom movements and the scenario of the formation and growth of local structures in the clusters is greatly different for the four clusters only with one atom difference. When the quenching temperature is high, most atoms in the clusters move individually. In the meantime, changes in the atom packing can be observed in these clusters. Low quenching temperature is helpful to slow down the atom movements and form the structures on icosahedral geometry. (author)