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How O2-Binding Affects Structural Evolution of Medium Even-Sized Gold Clusters Au- (n = 20-34)
Navneet Singh Khetrapal1, David Deibert1, Rhitankar Pal1
1Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, United States.
The Journal of Physical Chemistry Letters
|April 5, 2021
Summary
This study reveals how oxygen (O2) binding alters the structures of medium-sized gold clusters (Au_n^-). Researchers identified structural transitions and binding modes, explaining cluster reactivity differences.
Area of Science:
- Physical Chemistry
- Materials Science
- Nanotechnology
Background:
- Medium even-sized gold clusters (Au_n^-, n=20-34) exhibit diverse structures.
- Oxygen (O2) interaction with metal clusters is crucial for catalysis and materials science.
Purpose of the Study:
- To investigate the structural impact of O2 binding on Au_n^- clusters (n=20-34).
- To determine the preferred O2 binding modes (superoxo/peroxo) and predict structural transitions.
- To understand reactivity variations in Au_n^- clusters upon O2 interaction.
Main Methods:
- Joint anion photoelectron spectroscopy and theoretical calculations were employed.
- Global-minimum structures of Au_n^- and Au_nO2^- clusters were determined.
- Experimental observations were correlated with theoretical predictions.
Main Results:
- O2 binding was observed for Au_nO2^- clusters with n=22-24 and 34.
- Structural transitions from pyramidal to fused-planar to core-shell were identified/predicted.
- Superoxo and peroxo binding modes of O2 were characterized.
- Reactivity differences for Au_n^- (n=26-32) were explained by their structures.
Conclusions:
- O2 binding induces significant structural changes in medium-sized gold clusters.
- The study provides insights into structure-reactivity relationships in gold cluster-oxygen systems.
- This work advances the understanding of oxygen interactions with nanomaterials.
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