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

Abstract

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.