Determining the atomic structures of minority surfaces of TiO₂ is of critical importance in terms of accurately interpreting their demonstrated properties. Unlike well-studied majority surfaces [such as anatase TiO₂ (101)], the structures of the more attractive minority surfaces and edges are poorly known, which hampers the further understanding of their unique behaviors. Herein, through the aberration-corrected scanning transmission electron microscope, the atomic structures of the five minority surfaces [(100), (001), (102), (103), and (301)] and edges between six facets are experimentally determined. Several unique configurations are unveiled on the (301) and (102) surfaces. Intriguingly, the defective (103) and (102) surfaces are identified as distinct structures, completely different from the early predictions of stoichiometric surfaces, which are further confirmed by first-principles calculations. With the calculations based on density functional theory, the intrinsic electronic properties of the minority surfaces are also revealed. This work provides new information on minority surfaces and edges, which contributes to advancing our knowledge in surfaces and better understanding their versatile performances.

中文翻译：

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揭示TiO ₂纳米晶体少数表面的原子结构。

就准确地解释其证明的性质而言，确定TiO ₂的少数表面的原子结构至关重要。与经过充分研究的多数表面（例如锐钛矿型TiO ₂（101）]，更吸引人的少数表面和边缘的结构是鲜为人知的，这妨碍了对其独特行为的进一步理解。在这里，通过像差校正扫描透射电子显微镜，实验确定了五个少数表面[（100），（001），（102），（103）和（301）]以及六个小面之间的边缘的原子结构。 。在（301）和（102）表面上揭示了几种独特的配置。有趣的是，有缺陷的（103）和（102）表面被识别为截然不同的结构，与化学计量表面的早期预测完全不同，第一原理的计算进一步证实了这一点。通过基于密度泛函理论的计算，还揭示了少数表面的固有电子性质。