Geometric structure of TiO2(011)(2 x 1).
Geometric structure of TiO2(011)(2 x 1).
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DOI：
10.1103/physrevlett.101.185501
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发表时间：
2008-10
影响因子：
8.6
通讯作者：
X. Torrelles;G. Cabailh;R. Lindsay;O. Bikondoa;J. Roy;J. Zegenhagen;G. Teobaldi;W. Hofer;G. Thornton
中科院分区：
文献类型：
--
作者：
X. Torrelles;G. Cabailh;R. Lindsay;O. Bikondoa;J. Roy;J. Zegenhagen;G. Teobaldi;W. Hofer;G. Thornton
表面X射线衍射已被用来阐明的（011）-（2 × 1）终止的金红石型TiO 2的表面结构。这些数据与以前提出的结构不一致。相反，一个完全出乎意料的几何形状出现的结构测定，这是终止于锯齿形行的双重协调氧原子不对称地结合到五倍钛原子。该结构的能量稳定性通过从头算总能量计算证明。
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.