Abstract

The electronic structure and the spectroscopic properties of [M (CN)2]n - n (M=Au(I), Ag(I); n=1-3) were studied using density functional theory (DFT) at the B3LYP level. The absorption spectrums in these complexes were calculated by single excitation time-dependent (TD) method. The di- and trinuclear models shown a 1(ndσ*→(n+1)pσ) transition associated with a metal-metal charge transfer, which is strongly interrelated with the gold-gold and silver-silver contacts. The values obtained are in agreement with the experimental range. © 2006 Elsevier B.V. All rights reserved.