title: Size evolution study of "molecular" and "atom-in-cluster" polarizabilities of medium-size gold clusters.
abstract: A study on static polarizabilities for a family of gold clusters (Au(n), n = 6, 12, 20, 34, 54) is presented. For each cluster, a density functional theory 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, α(cluster), is expressed as a sum of the atom-in-molecule tensors, α(cluster)=∑(Ω)α(Ω). A strong quadratic correlation (R(2) = 0.98) in the isotropic polarizability of atoms in the cluster and their distance to the cluster center of mass was observed. The cluster polarizabilities are in agreement with previous calculations.
authors.affiliation: Escuela Superior de Física y Matemáticas, Instituto Politécnico Nacional, Edificio 9, U.P. A.L.M., Col. San Pedro Zacatenco, C.P. 07738, México D.F., México. juan@esfm.ipn.mx
authors.forename: Juan I
authors.initials: JI
authors.lastname: Rodríguez
authors.forename: Jochen
authors.initials: J
authors.lastname: Autschbach
authors.forename: F L
authors.initials: FL
authors.lastname: Castillo-Alvarado
authors.forename: María I
authors.initials: MI
authors.lastname: Baltazar-Méndez
mesh_terms: D006046:Gold / Q000737:chemistry*; D008958:Models, Molecular; D010316:Particle Size; D011789:Quantum Theory
chemical_list: D006046:Gold