TY - JOUR
T1 - Size evolution study of molecular and atom-in-cluster polarizabilities of medium-size gold clusters
AU - Rodrguez, Juan I.
AU - Autschbach, Jochen
AU - Castillo-Alvarado, F. L.
AU - Baltazar-Méndez, Mara I.
N1 - Funding Information:
We would like to thank Dr. David Thompson and Dr. Steven Burger for proofreading this manuscript. J.I.R. and F.L.C.A. gratefully acknowledge the “Consejo Nacional de Ciencia y Tecnología-México” (Retención: 120486) and the “Centro de Nanociencias y Nano-Microtecnología-IPN” for support. J.A. is grateful for support from the National Science Foundation, CHE 0447321 and 0952253. J.I.R. gratefully acknowledges SIP-IPN (p. 20113158) and the Autschbach group at SUNY at Buffalo for hosting him during the development of part of this work and for sharing their computer facilities. J.I.R. also would like to thank Professor Maria Joao Ramos’ group (special thanks to Angela dos Reis and Elizabeth) for hosting him during the writing of this paper.
PY - 2011/7/21
Y1 - 2011/7/21
N2 - 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 Baders quantum theory of atoms in molecules formalism. The cluster polarizability tensor, cluster, is expressed as a sum of the atom-in-molecule tensors, α↔cluster= Σ ωα↔(ω). A strong quadratic correlation (R2 = 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.
AB - 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 Baders quantum theory of atoms in molecules formalism. The cluster polarizability tensor, cluster, is expressed as a sum of the atom-in-molecule tensors, α↔cluster= Σ ωα↔(ω). A strong quadratic correlation (R2 = 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.
UR - http://www.scopus.com/inward/record.url?scp=84855735214&partnerID=8YFLogxK
U2 - 10.1063/1.3607989
DO - 10.1063/1.3607989
M3 - Artículo
SN - 0021-9606
VL - 135
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 3
M1 - 034109
ER -