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Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To explore these possibilities, we organized a hackathon. This article chronicles the projects built as part of this hackathon. Participants employed LLMs for various applications, including predicting properties of molecules and materials, designing novel interfaces for tools, extracting knowledge from unstructured data, and developing new educational applications. The diverse topics and the fact that working prototypes could be generated in less than two days highlight that LLMs will profoundly impact the future of our fields. The rich collection of ideas and projects also indicates that the applications of LLMs are not limited to materials science and chemistry but offer potential benefits to a wide range of scientific disciplines. 

Dy-based single-molecule magnets (SMMs) are of great interest due to their ability to exhibit very large thermal barriers to relaxation and therefore high blocking temperatures. One interesting line of investigation is Dy-encapsulating endohedral clusterfullerenes, in which a carbon cage protects magnetic Dy 3+ ions against decoherence by environmental noise and allows for the stabilization of bonding and magnetic interactions that would be difficult to achieve in other molecular architectures. Recent studies of such materials have focused on clusters with two Dy atoms, since ferromagnetic exchange between Dy atoms is known to reduce the rate of magnetic relaxation via quantum tunneling. Here, two new dysprosium-containing mixed-metallic sulfide clusterfullerenes, DyScS@ C s (6)–C 82 and DyScS@ C 3v (8)–C 82 , have been successfully synthesized, isolated and characterized by mass spectrometry, Vis-NIR, cyclic voltammetry, single crystal X-ray diffractometry, and magnetic measurements. Crystallographic analyses show that the conformation of the encapsulated cluster inside the fullerene cages is notably different than in the Dy 2 X@ C s (6)–C 82 and Dy 2 X@ C 3v (8)–C 82 (X = S, O) analogues. Remarkably, both isomers of DyScS@C 82 show open magnetic hysteresis and slow magnetic relaxation, even at zero field. Their magnetic blocking temperatures are around 7.3 K, which are among the highest values reported for clusterfullerene SMMs. The SMM properties of DyScS@C 82 far outperform those of the dilanthanide analogues Dy 2 S@C 82 , in contrast to the trend observed for carbide and nitride Dy clusterfullerenes. 

Reaction of FeBr 2 with 1.5 equiv. of LiNCPh 2 and 2 equiv. of Zn, in THF, results in the formation of the tetrametallic iron ketimide cluster [Fe 4 (NCPh 2 ) 6 ] ( 1 ) in moderate yield. Formally, two Fe centers in 1 are Fe( i ) and two are Fe( ii ); however, Mössbauer spectroscopy and SQUID magnetometry suggests that the [Fe 4 ] 6+ core of 1 exhibits complete valence electron delocalization, with a thermally-persistent spin ground state of S = 7. AC and DC SQUID magnetometry reveals the presence of slow magnetic relaxation in 1 , indicative of single-molecule magnetic (SMM) behaviour with a relaxation barrier of U eff = 29 cm −1 . Remarkably, very little quantum tunnelling or Raman relaxation is observed down to 1.8 K, which leads to an open hysteresis loop and long relaxation times (up to 34 s at 1.8 K and zero field and 440 s at 1.67 kOe). These results suggest that transition metal ketimide clusters represent a promising avenue to create long-lifetime single molecule magnets.