Understanding Superatomic Ag Nanohydrides

Journal Article · 14 January 2021 · Small

DOI: https://doi.org/10.1002/smll.202004808 · OSTI ID:1786597

He, Xiang ^[1]; Walter, Michael ^[2]; Jiang, De‐en  ^[3]

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1. Department of Chemistry University of California Riverside CA 92521 USA, State Key Laboratory of Lake Science and Environment Nanjing Institute of Geography and Limnology Chinese Academy of Sciences Nanjing Jiangsu 210008 China
2. FIT Freiburg Centre for Interactive Materials and Bioinspired Technologies University of Freiburg Georges‐Köhler‐Allee 105 Freiburg 79110 Germany
3. Department of Chemistry University of California Riverside CA 92521 USA

Abstract Bulk Ag hydrides are extremely challenging to make even at very high pressures, but they may become stable as the particle size shrinks to the nanometer regime. Here, the formation and electronic structure of Ag nanohydrides are investigated from a superatomic perspective by density functional theory. It is found that as the coverage increases, adsorption energy of hydrogen atoms on Ag ₃₈ cluster to form Ag ₃₈ H _{2 n} nanohydride ( n is from 1 to 15) can be energetically favorable with respect to bare Ag ₃₈ and H ₂ . Furthermore, the adsorbed hydrogen atoms contribute their 1s electrons to the superatom electron count and behave as a metal instead of a ligand. The electronic structure of the silver nanohydrides follows the superatomic complex model, leading to magic or relatively more stable compositions such as Ag ₃₈ H ₂ , Ag ₃₈ H ₂₀ , and Ag ₃₈ H ₃₀ , which correspond to 40‐electron, 58‐electron, and 68‐electron shell closings, respectively. Angular momentum analyses of the superatomic orbitals suggest a convoluted interaction of geometry, symmetry, and orbital splitting.

• Sponsoring Organization: USDOE
• OSTI ID: 1786597
• Journal Information: Small, Journal Name: Small Journal Issue: 27 Vol. 17; ISSN 1613-6810
• Publisher: Wiley Blackwell (John Wiley & Sons)Copyright Statement
• Country of Publication: Germany
• Language: English