Combined experimental and computational study of the photoabsorption of the monodoped and nondoped nanoclusters AuPt(SR), AgPt(SR), and Ag(SR).

Assessing the accuracy of first-principles computational approaches is instrumental to predict electronic excitations in metal nanoclusters with quantitative confidence. Here we describe a validation study on the optical response of a set of monolayer-protected clusters (MPC). The photoabsorption spectra of Ag(DMBT), AgPt(DMBT) and AuPt(SCH), where DMBT is 2,4-dimethylbenzenethiolate and SCH is -butylthiolate, have been obtained at low temperature and compared with accurate TDDFT calculations.