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Atomically precise thiolate-stabilized gold nanoclusters are currently ofinterest for many cross-disciplinary applications in chemistry, physics andmolecular biology. Very recently, synthesis and electronic properties of"nanoalloy" clusters Au_(144-x)Ag_x(SR)_60 were reported. Here, densityfunctional theory is used for electronic structure and bonding inAu_(144-x)Ag_x(SR)_60 based on a structural model of the icosahedralAu_144(SR)_60 that features a 114-atom metal core with 60 symmetry-equivalentsurface sites, and a protecting layer of 30 RSAuSR units. In the optimalconfiguration the 60 surface sites of the core are occupied by silver inAu_84Ag_60(SR)_60. Silver enhances the electron shell structure around theFermi level in the metal core, which predicts a structured absorption spectrumaround the onset (about 0.8 eV) of electronic metal-to-metal transitions. Thecalculations also imply element-dependent absorption edges for Au(5d)\rightarrow Au(6sp) and Ag(4d) \rightarrow Ag(5sp) interband transitions in the"plasmonic" region, with their relative intensities controlled by the Ag/Aumixing ratio.

Electronic Structure and Bonding of Icosahedral Core-Shell Gold-Silver Nanoalloy Clusters Au_(144-x)Ag_x(SR)_60