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The new water-soluble gold cluster Au146(pMBA)57, the structure of which hasbeen recently determined at sub-atomic resolution by Vergara et al. [1], is thelargest aqueous gold cluster ever structurally determined and likewise thesmallest cluster with a stacking fault. The core presents a twinned truncatedoctahedron, while additional peripheral gold atoms follow a C2 rotationalsymmetry. According to the usual counting rules of the superatom complex (SAC)model, the compound attains a number of 92 SAC electrons if the overall netcharge is 3- (three additional electrons). As this is the number of electronsrequired for a major shell closing, the question arises if Au146(pMBA)57 shouldbe regarded as a superatom complex. Starting from the experimental coordinateswe have analyzed the structure using density-functional theory. The optimized(relaxed) structure retains all the connectivity of the experimentalcoordinates, while removing much of its irregularities in interatomicdistances, thereby enhancing the C2-symmetry feature. Analyzing theangular-momentum projected states, we show that, despite a small gap, theelectronic structure does not exhibit SAC model character. In addition, opticalabsorption spectra are found to be relatively smooth compared to the example ofthe Au144(SR)60 cluster. The Au146(SR)57 cluster does not derive its stabilityfrom SAC character; it cannot be considered a superatom complex.

Is the largest aqueous gold cluster a superatom complex? Electronic structure & optical response of the structurally determined Au146(pMBA)57