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Surface and interstitial Ti diffusion at the rutile TiO2(110) surface

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Figure

Fig. 1Views of the (110) rutile surface indicating the adatom andnext to two bridging oxygen and one in-plane oxygen
Fig. 2The spin density plots from the DFT + U interstitials: (a) Fi, (b) Fii and (c) Fiii
Table 2The excess charge dQ, measured in units of e�, over bulkvalues for ions labelled in Fig
Fig. 5Minimum Energy Pathways for A–Fi via 6-fold exchange. The structure indicated at selected steps along the MEP includes the DFT + Uspin density to show how the charge localisation changes during the migration process.
+2

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