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• W1980454452 abstract "We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) surface. Together with a surface lattice oxygen atom, the adsorbate is found to form a peroxide-type molecular species. This gives rise to a non-trivial topology of the potential energy surface for lateral adatom motion, with the most stable adsorption site not corresponding to the one expected from a continuation of the perovskite lattice. With computed modest diffusion barriers below 1 eV, it is rather the overall too weak binding at both regular SrTiO3(001) terminations that could be a critical factor for oxide film growth applications." @default.
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• W1980454452 date "2010-02-01" @default.
• W1980454452 modified "2023-09-25" @default.
• W1980454452 title "Oxygen adatoms at SrTiO3(001): A density-functional theory study" @default.
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• W1980454452 doi "https://doi.org/10.1016/j.susc.2009.11.033" @default.
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