Parity-forbidden superatomic molecular orbital interaction and aurophilicity induced H─Au bonding in H@Au<sub>20</sub>.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 40712033.
- Also identified by DOI 10.1126/sciadv.adx2053 and PMC identifier 12292899.
- Licence recorded as CC BY-NC.
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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 Au<sub>20</sub>, 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.