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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...