Theoretical study on electronic spectra and interaction in [Au3]-L-[Au3] (L 0 C6F6,Ag+) complexes

Abstract

The electronic structure and spectroscopic properties of [Au3(μ-C(OEt) 0 NC6H4CH3)3]n-(C6F6)m and [Au3(μ-C2,N3-bzim)3]n-(Ag+)m were studied at the B3LYP, PBE and TPSS levels. The interaction between the [Au3] cluster and L (C6F6, Ag+) was analyzed. Grimme’s dispersion correction is used for those functionals. Weak π- interactions (Au-C6F6) were found to be the main contribution short-range stability in the models; while in the models with Ag+, an ionic interaction is obtained. The absorption spectra of these models at the PBE level agree with the experimental spectra.