Highlights with ‘heavy elements’

Exceptional Uranium-Nitride Triple Bond Covalency confirmed with NMR

The Liddle group continues to deeply probe the unusual nature of the actinide-main group bonds through combined experimental and computational studies. We previously highlighted the first U-N triple bonds along with a number of other...

Optical and photoluminescence properties of gold and silver nanoclusters

Silver and gold nanoclusters (NCs) have proven to be efficient and stable, with optical and emissive properties that can be tuned by changing the cluster’s geometric and electronic parameters. Due to the dependence of size,...

Insights into the instabilities of halide perovskite with ReaxFF

Halide perovskites have attracted enormous attention over the recent years. The combination of their high conversion efficiencies, low production costs, and ease of fabrication make them ideal candidates for use in solar cell technology. Despite...

Investigating the mechanisms for methylmercury poisoning

Methylmercury is an electrophilic toxicant present in the list of the ten most chemicals of major public health concern substances provided by the WHO. Its capacity of binding to biologically relevant thiols and selenols, disrupting...

Strong covalent Th-Th bond inside C80

An unprecedented thorium-thorium bond has been characterized inside the icosahedral Ih(7)-C80 carbon cage. The single-crystal X-ray diffraction of Th2@Ih(7)-C80 unambiguously determined that the two encapsulated Th atoms are separated by 3.816 Å, accurately reproduced by DFT...

Is Metallophilicity Really Attractive?

Metallophilicity (M-M’ closed-shell interaction) was discovered in the early 1970s, when close metal-metal contacts were observed extensively in d10-d10 (AuI-AuI, AgI-AgI, CuI-CuI, Pd0-Pd0, Pt0-Pt0) and d8-d8 (RhI-RhI, IrI-IrI, PtII-PtII, PdII-PdII) transition metal complexes. Metallophilicity is...

Unraveling the stability of ThO2 nanoclusters

In the field of nanotechnology, the ultimate goal is to produce nanostructures with specially tailored properties that contrast with those in the bulk. Actinide dioxide nanomaterials play an increasingly important role in the design of...

Photochemical water oxidation by uranyl nitrate

Uranyl coordination chemistry enables a wide range of chemical transformations which have been recently reviewed by Arnold et al. [Chem. Rev. 2019, 10595]. Especially the photochemical properties of uranyl complexes are promising.Among all the photo-assisted...

Microstructure of doped lead halide perovskites from solid-state NMR

Multi-component lead halide perovskites have recently emerged as new promising materials for solar cells and light emitting devices. Essential to their remarkable performance is the notion of doping with inorganic and organic cations such as...

Understanding Band Structures – “Mirrors of Bonding” in Perovskite Crystals

Band structures are a widely used tool in solid state physics and materials science to analyze the electronic structure of crystalline materials. However, the band structure of materials relevant for actual applications are often rather...