Parity-forbidden superatomic molecular orbital interaction and aurophilicity induced H─Au bonding in H@Au₂₀.

Authors

Chenxi Wan, Xinrui Yang, Zhen Gong, Rui Li, Yulei Shi, Boon K Teo, Zhigang Wang

Published in

Science advances. Volume 11. Issue 30. Pages eadx2053. Jul 25, 2025. Epub Jul 25, 2025.

Abstract

Understanding H─Au interaction is essential for elucidating the stereochemistry and reactivity of gold hydrides. By embedding a hydrogen atom in the central tetrahedral cavity of Au₂₀, we identify a distinct form of hydrogen-mediated bonding in a gold cluster. Our results show that the H─Au bonding can be described as a process wherein H─Au interactions compensate for relatively weaker Au─Au bonding driven by intrinsic aurophilic interactions. This phenomenon originates from parity-forbidden coupling of superatomic molecular orbitals under a noncentrosymmetric field, giving rise to the atypical H─Au bonding and a formally neutral interstitial H atom. A detailed analysis of optical properties reveals partial suppression of visible-light absorption and emergence of a more favorable phosphorescent channel, a manifestation of the complex nature of this H─Au bonding. These findings suggest a versatile platform for tuning electronic and optical properties of gold cluster systems through subtle atomic-level manipulation.

PMID:
40712033
Bibliographic data and abstract were imported from PubMed on 26 Jul 2025.

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