TY - JOUR
T1 - Molecular (global) and atom-in-cluster (local) polarizabilities of medium-size gold nanoclusters
T2 - Isomer structure effects
AU - Rodríguez, Juan I.
AU - Baltazar-Méndez, Maria I.
AU - Autschbach, Jochen
AU - Castillo-Alvarado, F. L.
PY - 2013/6
Y1 - 2013/6
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84878935053&partnerID=8YFLogxK
U2 - 10.1140/epjd/e2013-30570-3
DO - 10.1140/epjd/e2013-30570-3
M3 - Artículo
SN - 1434-6060
VL - 67
JO - European Physical Journal D
JF - European Physical Journal D
IS - 6
M1 - 109
ER -