Multiple cation insertion into a polyaromatic hydrocarbon guided by data and computation.

ABSTRACT: We report the synthesis, structural characterization and magnetic properties of K₃coronene, and demonstrate a computational screening workflow designed to accelerate the discovery of metal intercalated polycyclic aromatic hydrocarbon (PAH), a class of materials of interest following reports of superconductivity, but lacking demonstrated and understood characterised material compositions. Coronene is identified as a suitable PAH candidate from a library of PAHs for potassium intercalation by computational screening of their electronic structure and of the void space in their crystal structures, targeting LUMO similarity to C₆₀ and the availability of suitable sites to accommodate inserted cations. Convex hull calculations with energies from crystal structure prediction

SUBMITTER: Dutta M 

PROVIDER: S-EPMC11697372 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature