Fig. 5.

Calculated electronic structures of (AuAg)₂₆₇ and (AuAg)₄₅. a Projected Local Density of States (PLDOS) of the (AuAg)₄₅ cluster. b–d The same analysis for a hypothetical all-silver Ag₂₆₇ and for two intermetallic clusters with compositions of Au₈₅Ag₁₈₂ and Au₁₄₄Ag₁₂₃, all computed in the nanoparticle observed crystal structure of (AuAg)₂₆₇. The various colors denote the weights of orbitals projected onto spherical harmonics, centered at the cluster center-of-mass. The energy of the highest occupied molecular orbital (HOMO) is at zero. The major energy gaps around or above the HOMO energy are indicated by arrows