Theoretical Studies of Silver Clusters

Abstract

Silver clusters consisting of 2-20 atoms were investigated using spin polarized density functional theory (DFT) calculations with PW91 functional and a plane wave basis set. Linear clusters were found to undergo Peierls bond distortion. The calculated excitation energies for planar Ag clusters are smaller than those predicted from the Plasmon Hybridization method. New global minima were found for clusters of 9, 10, 13–16, 19, 20 atoms. The most stable even numbered clusters are singlet and odd-numbered clusters are doublet. No unexpected magnetisms are obtained. The Sutton-Chen potential was also used to study the relative stability of selected clusters; however, the results showed that it overestimates the binding energies of Ag clusters. In this work, we re-parameterized the Sutton-Chen potential using the DFT results of the selected clusters.