For nanostructured particles, the faceting planes and their terminating chemical species are two critical factors that govern their chemical behavior. The surface atomistic structure and termination of Ti2O3 crystals were analyzed using atomic-scale aberration-corrected scanning transmission electron microscopy (STEM) combined with density functional theory (DFT) calculations. STEM imaging reveals that the Ti2O3 crystals are most often faceted along (001), (012), (−114), and (1–20) planes. The DFT calculation indicates that the (012) surface with TiO-termination has the lowest cleavage energy and correspondingly the lowest surface energy, indicating that (012) will be the most stable and prevalent surfaces in Ti2O3 nanocrystals. These observations provide insights for exploring the interfacial process involving Ti2O3 nanoparticles.

中文翻译：

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Ti2O3 晶体表面取向和能量的原子尺度研究

对于纳米结构颗粒，刻面平面及其终止的化学物质是控制其化学行为的两个关键因素。使用原子级像差校正扫描透射电子显微镜 (STEM) 结合密度泛函理论 (DFT) 计算分析 Ti2O3 晶体的表面原子结构和终止。STEM 成像显示 Ti2O3 晶体最常沿 (001)、(012)、(-114) 和 (1-20) 平面形成小平面。DFT 计算表明，具有 TiO2 封端的 (012) 表面具有最低的裂解能，相应的表面能也最低，表明 (012) 将是 Ti2O3 纳米晶体中最稳定和最普遍的表面。这些观察结果为探索涉及 Ti2O3 纳米粒子的界面过程提供了见解。