Theoretical study on the electronic spectrum of [M(CN)(2)](n)(-n) (M = Au(I), Ag(I); n=1-3) complexes

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)(nd sigma* -> (n + 1)p sigma) 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.