hy si cs / 0 30 60 27 v 1 3 J un 2 00 3 Structure and energetics of Ni clusters with up to 150 atoms Valeri

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. ∗ Corresponding author. e-mail: [email protected]; fax: +49 681 302 3857 † e-mail: [email protected]; fax: +49 681 302 3857