Structure and energetics of Ni clusters with up to 150 atoms

Details Structure and energetics of Ni clusters with up to 150 atoms Structure and energetics of Ni clusters with up to 150 atoms

2003-06-03

arxiv.org/abs/physics/0306027v1

Physics

Atomic and Molecular Clusters

16 pages, 5 figures

Scientific paper

10.1016/S0009-2614(03)00820-0

We present a method (the Aufbau/Abbau method) for optimizing the structure of a whole series of clusters without making any assumptions on the structure. Subsequently, the method is combined with the embedded-atom method in determining the structure of the two energetically lowest isomers of Ni_N clusters with N up to 150. Finally, various analytical descriptors are introduced that are used in studying the overall shape of the clusters, their structure and stability, and possible growth and dissociation processes.

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