Institut des Sciences Chimiques de Rennes

A Dichalcogenide-Protected Pt@Au12@Ag8 Nanocluster

Abstract Precise control over the location of heterometal atoms in alloy nanoclusters is essential for understanding how metal distribution governs superatomic structure and properties. Herein we show that PtAg20[S2P(OPr)2]12 (PtAg20) can serve as a structurally defined precursor...

Wavelength-Selective Magneto-Optical Diodes Based on Rare-Earth Chiral Molecular Crystals

Abstract Chiral materials, integrating structural breaking of mirror-symmetry, exhibit physical properties that cannot be observed in centrosymmetric analogues. Among these properties, optical magneto-chiral anisotropy, the nonreciprocal absorption of light shown by chiral magnet...

Design of Small Circularly Polarized Luminescence-Active Planar-Chiral Azaboroles

Abstract We report an enantioselective approach toward new planar-chiral azaboroles bearing the [2.2]paracyclophane unit and studies of their (chir)optical properties. Fusing the planar-chiral scaffold with a B,N-heterocycle led to the formation of a set of three substances, all...

Mag4: An Automated First-Principles Workflow to Extract Magnetic Interactions, from Pair Couplings to Four-Spin Ring Exchange

Abstract Chemists rationalize and design magnetic materials through structure-property relationships built on pairwise exchange couplings J, which energy-mapping methods now extract routinely from first principles. Yet whenever four magnetic centers close a loop, as in the CuO2 p...

Energy-level alignment of vacancy-ordered halide double perovskites

Vacancy-ordered double perovskites have emerged as lead-free alternatives, offering remarkable stability and compositional tunability for optoelectronic applications. In this study, we provide first-principles insights into their electronic properties, surface stability, and ener...