RESUMO
Herein we report a joint experimental and theoretical investigation on two tetranuclear Cu(I) clusters stabilized by halide ligands. These clusters are of high interest due to their spectroscopic and optical properties, more precisely both clusters exhibit thermochromism. The compounds synthesized by the hydrothermal method have been characterized by single-crystal X-ray diffraction, UV-visible spectroscopy and quantum calculations. Modeled structures have been investigated by means of DFT and TD-DFT methods. Anharmonic computations have been performed to better achieve the vibrational investigation. Computations of the triplet excited states permit us to get more insights into the structure and electronic structure of the excited states responsible for the luminescence properties. Calculations are in agreement with the observed phosphorescence wavelengths.
RESUMO
The physical properties of doped multifunctional compounds are commonly tuned by controlling the amount of dopants, but this control is limited because all the properties are influenced simultaneously by this single parameter. Here, we present a strategy that enables the fine-tuning of a specific combination of properties by controlling the reduction of dopants. The feasibility of this approach was demonstrated by optimizing the near-IR photoluminescence of strontium titanate SrTiO3 :Ni for potential applications in biomedicine for a range of absorbance in the visible/near-IR region. We discussed how material properties, such as luminescence, conductivity, or photocatalytic properties can be designed by carefully controlling the ratio of dopants in different oxidation states.