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Probing the structural, electronic, and adsorptive properties of Au16O2– clusters.
- Source :
- Journal of Molecular Modeling; Dec2020, Vol. 26 Issue 12, p1-9, 9p
- Publication Year :
- 2020
-
Abstract
- Great progress has been made in O<subscript>2</subscript> adsorption on gold clusters. However, systematic investigations of O<subscript>2</subscript> adsorption on Au 16 − clusters have not been reported. Here, we present a systematic study of the structural, electronic, and adsorptive properties of Au 16 O 2 – clusters by density functional theory (DFT) calculations coupled with stochastic kicking method. Global minimum searches for Au 16 O 2 – reveal that exohedral derivatives are more favored. Furthermore, the obtained ground-state structure exhibits significant stability, as judged by its larger adsorption energy (1.16 eV) and a larger HOMO-LUMO gap (0.57 eV). The simulated photoelectron spectra (PES) of Au 16 O 2 – isomers will be instructive to identify the structures in future experiments. There are three interesting discoveries in the present paper: (1) O<subscript>2</subscript> undergoes chemical adsorption onto the parent Au 16 − clusters, but the amount of the adsorption energy is related to the parent Au 16 − clusters; (2) the process that O<subscript>2</subscript> undergoes dissociative adsorption onto the parent Au 16 − clusters is exothermic; (3) Au 16 O 2 – isomers show smaller X-A energy gaps than those of parent Au 16 − clusters, reflecting that their geometric and electronic structures are distorted remarkably due to dissociative adsorption of O<subscript>2</subscript>. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 16102940
- Volume :
- 26
- Issue :
- 12
- Database :
- Complementary Index
- Journal :
- Journal of Molecular Modeling
- Publication Type :
- Academic Journal
- Accession number :
- 147718607
- Full Text :
- https://doi.org/10.1007/s00894-020-04589-w