Estrutura, estabilidade, atividade catalítica e polarizabilidade de aglomerados pequenos de irídio.

Abstract

At the second order Douglas-Kroll-Hess (DKH2) level, the B3PW91 functional in conjunction with the relativistic all-electron basis set of valence triple zeta quality plus polarization functions are employed to compute bond lengths, dissociation energies, vertical ionization potentials, and HOMO-LUMO energy gaps of the small iridium clusters (IrN;N 8). These results are compared with experimental and theoretical data when available in the literature. Our results confirm the theoretical predictions made by Feng et al. about the catalytic activity of the Ir4 and Ir6 clusters. From the optimized geometries, DKH2 calculations of static electric mean dipole polarizabilities and polarizability anisotropies are also carried out. It is the first time that polarizabilities of small iridium clusters are studied. For N 4, the mean dipole polarizabilities per atom present an odd-even oscillatory behavior, whereas from Ir5 to Ir8, they decrease with the cluster size. The dependence of the polarizability anisotropy with the structure symmetry of the iridium cluster is verified.