The dynamics of an F--center created by an oxygen vacancy on the TiO2(110) rutile surface has been investigated using {\it 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.
@article{arxiv.1008.4652,
title = {Charge Localization Dynamics induced by Oxygen Vacancies on the Titania TiO$_2$(110) Surface},
author = {Piotr M. Kowalski and Matteo Farnesi Camellone and Nisanth N. Nair and Bernd Meyer and Dominik Marx},
journal= {arXiv preprint arXiv:1008.4652},
year = {2015}
}
Comments
4 pages, 2 figures, accepted for publication in Phys. Rev. Letters