Geometric structure of anatase Ti O 2 ( 101 )
Geometric structure of anatase Ti O 2 ( 101 )
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锐钛矿型Ti O 2 (101)的几何结构
DOI：
10.1103/physrevb.95.075416
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发表时间：
2017
影响因子：
3.7
通讯作者：
Treacy J
中科院分区：
文献类型：
--
作者：
Treacy J
利用表面x射线衍射测定了锐钛矿（101）末端的定量结构。从体端结构得到的原子位移与以前用密度泛函理论（DFT）方法计算的原子位移有很大的不同，在至的方向上存在差异。作为当前论文的一部分进行的DFT计算通过提高精度和更厚的板模型提供了更好的一致性。
Surface x-ray diffraction has been used to determine the quantitative structure of the (101) termination of anatase. The atomic displacements from the bulk-terminated structure are significantly different from those previously calculated with density functional theory (DFT) methods with discrepancies for the Ti displacements in thedirection of up to. DFT calculations carried out as part of the current paper provide a much better agreement through improved accuracy and thicker slab models.