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Manifestation of the interplay between spin-orbit and Jahn-Teller effects in Au₂₅ superatom UV-Vis fingerprint spectra.

ABSTRACT: 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 Au₂₅(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 Au₂₅(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 Au₂₅(SR)₁₈ nanoclusters of different oxidation states.

SUBMITTER: Liao C

PROVIDER: S-EPMC10171181 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature

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Manifestation of the interplay between spin-orbit and Jahn-Teller effects in Au25 superatom UV-Vis fingerprint spectra.

Liao Can C Zhu Manzhou M Jiang De-En DE Li Xiaosong X

Chemical science 20230411 18

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 Au25(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 Au25(S ...[more]

PMID: 37181763

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