Hou Simin, Li Qiaohong, Ding Qing-Rong, Kang Yao, Zhang Jian, Zhang Lei
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, the Chinese Academy of Sciences, Fuzhou, Fujian 350002, P. R. China.
Dalton Trans. 2020 Aug 11;49(31):11005-11009. doi: 10.1039/d0dt02396e.
Two heterometal-oxo Ag2Ti10 (PTC-221) and Ag4Ti8 (PTC-222) clusters were successfully synthesized and characterized, with the doped Ag atoms surrounded by the Ti-O core and exposed to the cluster surface, respectively. Density functional theory (DFT) calculations were carried out to study the electronic structures of PTC-221 and PTC-222, including the frontier orbitals and partial density of states (PDOS). The solid-state UV-vis absorption spectra of PTC-221 and PTC-222 were also recorded. Interestingly, PTC-221 shows intense visible light absorption with an absorption edge around 590 nm and exhibits good photocurrent response in the visible region.
成功合成并表征了两种异金属氧簇Ag2Ti10（PTC - 221）和Ag4Ti8（PTC - 222），掺杂的Ag原子分别被Ti - O核包围并暴露于簇表面。进行了密度泛函理论（DFT）计算以研究PTC - 221和PTC - 222的电子结构，包括前沿轨道和态密度（PDOS）。还记录了PTC - 221和PTC - 222的固态紫外 - 可见吸收光谱。有趣的是，PTC - 221在590 nm左右的吸收边缘处表现出强烈的可见光吸收，并在可见光区域表现出良好的光电流响应。
