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

Can Liao; Manzhou Zhu; De-en Jiang; Xiaosong Li

doi:10.1039/D3SC00944K

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

Can Liao,^a Manzhou Zhu,

*^b De-en Jiang

*^c and Xiaosong Li

*^a

Author affiliations

* Corresponding authors

^a Department of Chemistry, University of Washington, Seattle, WA, USA
E-mail: xsli@uw.edu

^b Department of Chemistry and Center for Atomic Engineering of Advanced Materials, Anhui University, China
E-mail: zmz@ahu.edu.cn

^c Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, TN, USA
E-mail: de-en.jiang@vanderbilt.edu

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.

This article is part of the themed collection: 2023 Chemical Science Covers

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Article information

DOI: https://doi.org/10.1039/D3SC00944K
Article type: Edge Article
Submitted: 19 Feb 2023
Accepted: 05 Apr 2023
First published: 11 Apr 2023
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry

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Chem. Sci., 2023,14, 4666-4671

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

C. Liao, M. Zhu, D. Jiang and X. Li, Chem. Sci., 2023, 14, 4666 DOI: 10.1039/D3SC00944K

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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