Luminescence and simulation of mixed metal nanoclusters of dicyanoargentate(I) and dicyanoaurate(I) in alkali halides

Heterometallic and homometallic nanoclusters of [Ag(CN)2]− and [Au(CN)2]− doped in NaCl, KCl, and NaBr exhibit interesting photophysical phenomenon that are related to the variety of sizes, orientations, and compositions these clusters adopt. Samples of various dopant–host systems have been grown and analyzed with luminescence spectroscopy. In order to predict what types of clusters are in these different systems, an atomistic surface model has been developed that probes the energetics of these clusters as they first form at surface kink sites. An order of preference in mixed-metal systems for heterometallic cluster formation over homometallic cluster formation, NaBr > NaCl > KCl, is predicted which agrees with findings on heterometallic cluster peaks in the luminescence spectra. Structural orientations are predicted to be very different in heterometallic clusters as opposed to homometallic clusters.