Citation: Hao Wang, Jun Li, Jing Chen, Yuxiang Bu, Shi-Bo Cheng. Solvent field regulated superhalogen in pure and doped gold cluster anions[J]. Chinese Chemical Letters, ;2023, 34(11): 108222. doi: 10.1016/j.cclet.2023.108222 shu

Solvent field regulated superhalogen in pure and doped gold cluster anions

School of Chemistry and Chemical Engineering, Shandong University, Ji'nan 250100, China

shibocheng@sdu.edu.cn

Received Date: 6 December 2022
Revised Date: 12 January 2023
Accepted Date: 10 February 2023
Available Online: 14 February 2023

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Condensed-phase synthesis of atomically precise clusters has become a vital branch of cluster science, where solvents are indispensable in the synthesis process. Herein, by employing the density functional theory (DFT) calculations and molecular dynamics (MD) simulations, we demonstrated that polar solvents not only provide an important environment to stabilize clusters, but they can also dramatically alter the electronic property of cluster anions forming novel superhalogen anions. Such a regulation effect was first verified in small model gas-phase pure and doped gold cluster anions, which was further evidenced in a real experimentally synthesized Au₁₈ nanocluster. Different solvation models reveal that the solvent field, which is a noninvasive methodology different from conventional electron-counting rules, can be considered as a novel external field to remarkably increase the electron-binding capability of cluster anions while maintaining their geometrical and electronic structures. Considering the indispensability and convenient availability of the solvents, present findings may boost the potential applications of superatoms in constructing super oxidizers in the condensed phase.
- Superhalogen,
- Density functional theory,
- Solvent field,
- Electronic property,
- External-field-regulated superatom (efrs)
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