Nuno A. G. Bandeira, Principal Investigator at the Chemistry for Biological Systems Research Group, BioISI – Ciências ULisboa, is the corresponding author of a new paper published in the Inorganic Chemistry Journal by the American Chemical Society, where different hafnium complexes and their luminescent behavior are described . Read the BioISI Digest below to find out more about this investigation.

What was the starting point that led to the current research?

The starting point was the creation of molecular analogues of Hafnium dioxide (HfO₂) which is widely used as a semiconductor. The use of fairly sophisticated ligands such as those used in this paper allows for the modification of the band gaps of these species, i.e. tailoring the electronic properties of the metallic cores.

What is the main finding reported in this paper?

The main finding in this paper is that the luminescence properties exhibited by these metal-oxo clusters, despite stemming from the organic ligand can be modulated by the Hafnium(IV) core. These systems were calculated by me using large-scale density functional methodologies and with the aid of the BioISI computational infrastructure. What was surprising was how accurate the results were in pinpointing the electronic energy levels responsible for the fluorescence.

Why is it important for the scientific community and for society at large?

Because luminescent substances are widely employed in sensing devices, opto-electronics and the like. Active research into new more effective materials is societally beneficial.

What are the next steps?

There’s ongoing work right now in employing these same ligand architectures in uranyl capture which is relevant in a wider context for nuclear waste processing and management.

Discover more about CBS Group here.

Get to know Nuno A. G. Bandeira’s research here.

Read the full paper here.

Nuno A G Bandeira [photo provided by the researchers].