Quantum-Chemical Study of the Adsorption of Bi3+ Ions on Au(111)
- Authors: Rogozhnikov N.A.1,2
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Affiliations:
- Institute of Solid State Chemistry and Mechanochemistry, Siberian Branch
- Novosibirsk State Technical University
- Issue: Vol 54, No 12 (2018)
- Pages: 1201-1208
- Section: Article
- URL: https://journals.rcsi.science/1023-1935/article/view/190291
- DOI: https://doi.org/10.1134/S1023193518130372
- ID: 190291
Cite item
Abstract
The interaction between the Bi3+ ion and gold is studied using the cluster metal surface model and the density functional method. The geometric and energy characteristics of the interaction between this ion and the gold surface are estimated. Its adsorption is accompanied by the transfer of a core part of the charge onto the gold surface. The electron structure of the Au–Biads3+ system is analyzed. The participation of an adsorbed bismuth ion and the gold atoms adjacent to it in the formation of molecular orbitals in the system is estimated. It is established that the contribution to their formation is provided by the s- and p-orbitals of the bismuth ion and the d-orbitals of gold with its s-orbitals participating only slightly. The interaction with the solvent decreases the transfer of the charge from an adsorbed bismuth ion to gold. It is demonstrated that the hydrolyzability of the bismuth ion decreases after its transition from the electrolyte phase onto the surface.
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About the authors
N. A. Rogozhnikov
Institute of Solid State Chemistry and Mechanochemistry, Siberian Branch; Novosibirsk State Technical University
Author for correspondence.
Email: rogna@mail.ru
Russian Federation, Novosibirsk, 630128; Novosibirsk, 630073