Molecular (global) and atom-in-cluster (local) polarizabilities of medium-size gold nanoclusters: isomer structure effects*
Escuela Superior de Física y Matemáticas, Instituto Politécnico
Nacional, Edificio 9, U.P. A.L.M.,
Col. San Pedro Zacatenco, C.P.
2 Department of Chemistry, University at Buffalo, State University of New York, Buffalo, 14260-3000 New York, USA
Received: 14 September 2012
Received in final form: 9 February 2013
Published online: 4 June 2013
In this work, we extend our recent study [J.I. Rodríguez, J. Autschbach, F.L. Castillo-Alvarado, M.I. Baltazar-Méndez, J. Chem. Phys. 135, 034109 (2011)] to quantify the isomer structure effects on the atom-in-cluster polarizabilities of medium size gold clusters Au (n = 6, 12, 20, 34, 54). For three isomers for each cluster size, a density functional perturbation theory calculation was performed to compute the cluster polarizability and the polarizability of each atom in the cluster using Bader’s “quantum theory of atoms in molecules” formalism. The cluster polarizability tensor is expressed as a sum of the atom-in-cluster atomic tensors. We found that the strong quadratic correlation (R2 = 0.98) in the isotropic polarizability of atoms in the cluster and their distance to the cluster center of mass reported before holds independently of the cluster structure.
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2013