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Structural and Electronic Properties of Metal Clusters
ByMichael Springborg, Valeri G. Grigoryan, Yi Dong, Denitsa Alamanova, Habib ur Rehman, Violina Tevekeliyska
Pages 6

Abstract: In order to study the properties of a whole series of metal clusters, for which the structure has been optimized in an optimized way, we have used various parameterized methods for the calculation of the total energy for a given structure in combination with different methods for determining the structure of the global total-energy minimum. Specifically, we have used the embedded-atom method as well as a parameterized density- functional method. The calculations give first of all the total energy and the structure at the global total-energy minimum for clusters with up to 150 atoms. In order to extract information from these numbers we have constructed a number of different descriptors from which stability, overall shape, radial distribution of the atoms, growth patterns, similarity with finite pieces of the crystal, etc. can be analysed. We present these for clusters of Na, Cu, Ni, and Ag atoms and in some cases we also compare the results from the different types of calculations.