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Modeling of the influence of the aquatic environment on the energies of boundary orbitals of a subnanosized titanium dioxide cluster
- Authors: Mikhailov G.P.1
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Affiliations:
- Ufa University of Science and Technology
- Issue: Vol 89, No 3 (2025)
- Pages: 468–473
- Section: Electronic, Spin and Quantum Processes in Molecular and Crystalline Systems
- URL: https://hum-ecol.ru/0367-6765/article/view/686031
- DOI: https://doi.org/10.31857/S0367676525030238
- EDN: https://elibrary.ru/FTHVXW
- ID: 686031
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Abstract
Within the framework of the “quantum theory of atoms in a molecule”, the ionic nature of the bonding of a subnanosized cluster (TiO2)10 with water molecules and the predominant contribution to the binding energy of contacts of the Ti...O type have been established. The influence of water on the energies of boundary orbitals and the energy gap (TiO2)10 within the framework of the model of a polarizable continuum and a discrete hydrate shell, as well as temperature accounting using ab initio dynamics, is shown.
About the authors
G. P. Mikhailov
Ufa University of Science and Technology
Email: gpmikhailov@mail.ru
Ufa, 450076 Russia
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