Nanoclusters involving noble metals have shown promise in the field of biomedicine due to their small size, excellent biocompatibility, good stability, distinctive catalytical activity, optical and electrochemical properties. We investigated both neutral and charged triphenylphosphine ligated nanoclusters of mixed coinage metals. Specifically, nanoclusters with core sizes ranging from two to four atoms. In this work, the molecular and electronic structure of the mixed coinage metal nanoclusters was investigated using the hybrid density functional method, B3LYP, in combination with the SDD basis set. Using these methods, we found that the neutral two-core atom, the 1+ charged three-core atom, and the 2+ charged four-core atom nanoclusters were the most stable groups. Results from time-dependent density functional theory revealed that the charged three-core and four-core atom nanoclusters have a maximum absorption between 300 and 400 nm, while that of the neutral two-core atom is between 400 and 510 nm. Unlike the two-core, the three and four-core atom nanoclusters show more stability when the charge is more evenly distributed among core atoms. Furthermore, the gold atoms are negatively charged in all the three and four-core atom nanoclusters, except for the four-core 2+ charged.

Electronic structure of mixed coinage metal phosphine-ligated nanoclusters

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