Heterometallic Ag2Ti10 and Ag4Ti8-oxo clusters with different silver doping models: synthesis, structure, and theoretical studies

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.