Manifestation of the interplay between spin–orbit and Jahn–Teller effects in Au(25) superatom UV-Vis fingerprint spectra

Atomically precise nanoclusters play an important role in nanoscale catalysis, photonics, and quantum information science. Their nanochemical properties arise from their unique superatomic electronic structures. As the flagship of atomically precise nanochemistry, the Au(25)(SR)(18) nanocluster exhibits tunable spectroscopic signatures that are sensitive to the oxidation state. This work aims to unravel the physical underpinnings of the spectral progression of Au(25)(SR)(18) nanocluster using variational relativistic time-dependent density functional theory. The investigation will focus on the effects of superatomic spin–orbit coupling, its interplay with Jahn–Teller distortion, and their manifestations in the absorption spectra of Au(25)(SR)(18) nanoclusters of different oxidation states.