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Torrelles, X; Cabailh, G; Lindsay, R; Bikondoa, O; Roy, J; Zegenhagen, J; Teobaldi, G; Hofer, W A; Thornton, G
Physical review letters, 10/2008, Letnik: 101, Številka: 18Journal Article
Surface x-ray diffraction has been employed to elucidate the surface structure of the (011)-(2 x 1) termination of rutile TiO2. The data are inconsistent with previously proposed structures. Instead, an entirely unanticipated geometry emerges from the structure determination, which is terminated by zigzag rows of twofold coordinated oxygen atoms asymmetrically bonded to fivefold titanium atoms. The energetic stability of this structure is demonstrated by ab initio total energy calculations.
