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Updated: Jun 5, 2026

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
Published on: June 9, 2023
Charge localization dynamics induced by oxygen vacancies on the TiO₂(110) surface
Piotr M Kowalski1, Matteo Farnesi Camellone, Nisanth N Nair
1Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany.
Abstract:
The dynamics of an F center created by an oxygen vacancy on the TiO₂(110) rutile surface has been investigated using ab initio molecular dynamics. These simulations uncover a truly complex, time-dependent behavior of fluctuating electron localization topologies in the vicinity of the oxygen vacancy. Although the two excess electrons are found to populate preferentially the second subsurface layer, they occasionally visit surface sites and also the third subsurface layer. This dynamical behavior of the excess charge explains hitherto conflicting interpretations of both theoretical findings and experimental data.
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