Structural Forms and Energies of NiN, N=12-14, Clusters

Abstract

Equilibrium structural forms of the $Ni_n$, n=12-14, clusters, as defined by an embedded-atom potential, are obtained using molecular dynamics and thermal quenching simulations. The isomers (locally stable geometric forms) are distinguished from those stationary structures that correspond to saddle points of the potential energy surface. Isomer statistics are obtained using a large number of initial quenching configurations generated along high-energy trajectories (the energies are high enough to "melt" the clusters). Probabilities of sampling the basins of attraction of the different isomers are computed and the spectra of their energies are analyzed.

Equilibrium structural forms of the Ni<inf>n</inf>, n = 12-14, clusters, as defined by an embedded-atom potential, are obtained using molecular dynamics and thermal quenching simulations. The isomers (locally stable geometric forms) are distinguished from those stationary structures that correspond to saddle points of the potential energy surface. Isomer statistics are obtained using a large number of initial quenching configurations generated along high-energy trajectories (the energies are high enough to `melt' the clusters). Probabilities of sampling the basins of attraction of the different isomers are computed and the spectra of their energies are analyzed. © 2020 Elsevier B.V., All rights reserved.