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Updated: May 24, 2026

Comparison of Two Different Synthesis Methods of Single Crystals of Superconducting Uranium Ditelluride
Published on: July 8, 2021
On the molecular structure of uranium dicarbide: T-shape versus linear isomers
M Fernanda Zalazar1, Víctor M Rayón, Antonio Largo
1Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, Universidad de Valladolid, 47005 Valladolid, Spain. mfzalazar@conicet.gov.ar
Abstract:
A theoretical study of the molecular structure of uranium dicarbide has been carried out employing DFT, coupled cluster, and multiconfigurational methods. A triangular species, corresponding to a (5)A(2) electronic state, has been found to be the most stable UC(2) species. A triplet linear CUC species, which has been observed in recent infrared spectroscopy experiments, lies much higher in energy. A topological analysis of the electronic density has also been carried out. The triangular species is shown to be in fact a T-shape structure with a U-C interaction which can be considered to be a closed-shell interaction.
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