Structures and energetics of Pd(n) (n=2-20) clusters using an embedded-atom model potential

Karabacak M., Ozcelik S. , Guvenc Z.

SURFACE SCIENCE, cilt.507, ss.636-642, 2002 (SCI İndekslerine Giren Dergi) identifier identifier


We have studied the structure and energetics of the stable isomers of Pd(n) (n = 2-20) clusters by using molecular dynamics and slow-quenching techniques. Cohesion of the clusters is modeled by an embedded-atom potential due to Voter and Chen, which contains many-body atomic interactions. The isomers' statistics are obtained from 10000 independent initial configurations, which have been generated along a high-energy trajectory (the chosen energy value is high enough to melt the cluster). The internal kinetic energy of these initial conditions is removed slowly. Because of this slow minimization process the locally stable isomers are separated from those meta-stable ones. Probabilities belonging to sampling the basins of attractions of each isomer are computed, and compared with each other. Furthermore, the spectrum, which is formed by isomers' energies, is analyzed. (C) 2002 Published by Elsevier Science B.V.