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    Université de Fribourg

    Electronic structure and photoluminescence properties of Eu(η9-C9H9)2

    Ramanantoanina, Harry ; Merzoud, Lynda ; Muya, Jules Tshishimbi ; Chermette, Henry ; Daul, Claude

    In: The Journal of Physical Chemistry A, 2020, vol. 124, no. 1, p. 152–164

    The electronic structure of Eu2+ compounds results from a complex combination of strongly correlated electrons and relativistic effects as well as weak ligand–field interaction. There is tremendous interest in calculating the electronic structure as nowadays the Eu2+ ion is becoming more and more crucial, for instance, in lighting technologies. Recently, interest in semiempirical methods to...

    Université de Fribourg

    Jahn–Teller instability in cationic boron and carbon buckyballs B₈₀⁺ and C₆₀⁺: a comparative study

    Muya, Jules Tshishimbi ; Ramanantoanina, Harry ; Daul, Claude A. ; Nguyen, Minh Tho ; Gopakumar, G. ; Ceulemans, Arnout

    In: Physical Chemistry Chemical Physics, 2013, vol. 15, no. 8, p. 2829-2835

    This paper investigates the Jahn–Teller effect in the icosahedral cation B₈₀⁺ and compares the descent in symmetry with that in C₆₀⁺. For both cations the icosahedral ground state is a ²Hu state, which exhibits a H ⊗ (g ⊕ 2h) Jahn–Teller instability. A detailed construction of the potential energy surface of B₈₀⁺ using different DFT methods including...