Structure and energetics of Ni clusters with up to 150 atoms
V. G. Grigoryan, M. Springborg
Abstract
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 NiN 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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