Neutral silver clusters, Agn, were studied using density functional theory (DFT) followed by high level coupled cluster CCSD(T) calculations to determine the low energy isomers for each cluster size for small clusters. The normalized atomization energy, heats of formation, and average bond lengths were calculated for each of the different isomeric forms of the silver clusters. For n = 2-6, the preferred geometry is planar, and the larger n = 7-8 clusters prefer higher symmetry, three-dimensional geometries. The low spin state is predicted to be the ground state for every cluster size. A number of new low energy isomers for the heptamer and octamer were found. Additional larger Agn structures, n
Revised: October 23, 2013 |
Published: July 24, 2013
Citation
Chen M., J.E. Dyer, K. Li, and D.A. Dixon. 2013.Prediction of Structures and Atomization Energies of Small Silver Clusters, (Ag)n, n Journal of Physical Chemistry A 117, no. 34:8298–8313. doi:10.1021/jp404493w