Estruturas, estabilidades, reatividades e (hiper) polarizabilidades de aglomerados pequenos de ouro.

Abstract

At the Douglas-Kroll-Hess level, the B3PW91 hybrid functional along with relativistic all-electron basis sets are used to evaluate geometric parameters, binding energies, vertical ionization potentials and electron affinities, and HOMO-LUMO (highest occupied molecular orbital-lowest unoccupied molecular orbital) energy gaps of the small golden clusters (AuN, N 8). The so expected odd-even oscillations of the experimental ionization potentials and electron affinities are confirmed in this work and the Au7 cluster is predicted to be the most reactive cluster. Using the optimized geometries, DKH2 static mean dipole polarizability and polarizability anisotropy are also computed. From N 2, the mean dipole polarizabilities per atom present an odd-even oscillatory characteristic, whereas the polarizability anisotropies increase with the cluster size. At the non-relativistic level, the second hyperpolarizabilities are calculated. It is the first time that hyperpolarizabilities of gold clusters are reported. Comparisons with theoretical results obtained previously for the copper and silver clusters at the same level of theory are made.