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Density-functional theory computations on a cluster Au 144 (SR) 60 with an icosahedral Au 114 core with 30 RS−Au−SR units protecting its surface yield an excellent fit of the structure factor to the experimental X-ray scattering structure factor measured earlier for 29 kDa thiolate-protected gold clusters. This cluster has a special combination of atomic and electronic structure that provides explanations for the observed stability and capacitive charging properties with several available oxidation states in electrochemistry and optical absorption extending well into the infrared region.
Lopez‐Acevedo et al. (Fri,) studied this question.