论文标题
tio $ _2 $中的颜色中心单线氧空位状态
The color center singlet state of oxygen vacancies in TiO$_2$
论文作者
论文摘要
氧空位在tio $ _2 $中无处不在，在催化和磁性应用中起关键作用。尽管进行了广泛的研究，但在tio $ _2 $中的氧气空缺的电子结构在实验和理论上仍然有争议。基态是金红石和tio $ _2 $的Aratase阶段的颜色中心单线状态。具体而言，嵌入的CCSD（t）计算发现，对于金红石中的氧空位，最低的三重态能量比单重态状态高0.6 eV，而在解剖酶中，三重态态能量较高1.4 eV。我们的研究提供了有关Tio $ _2 $中氧空位的电子结构的新见解，阐明了早期的争议，并有可能激发了对具有相关波功能理论的缺陷的未来研究。
Oxygen vacancies are ubiquitous in TiO$_2$ and play key roles in catalysis and magnetism applications.Despite being extensively investigated, the electronic structure of oxygen vacancies in TiO$_2$ remains controversial both experimentally and theoretically.Here we report a study of a neutral oxygen vacancy in TiO$_2$ using state-of-the-art quantum chemical electronic structure methods.We find that the ground state is a color center singlet state in both the rutile and the anatase phase of TiO$_2$. Specifically, embedded CCSD(T) calculations find, for an oxygen vacancy in rutile, that the lowest triplet state energy is 0.6 eV above the singlet state, and in anatase the triplet state energy is higher by 1.4 eV. Our study provides fresh insights on the electronic structure of the oxygen vacancy in TiO$_2$, clarifying earlier controversies and potentially inspiring future studies of defects with correlated wave function theories.
