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. 2019 Oct 1;52(10):2981–2993. doi: 10.1021/acs.accounts.9b00373

Figure 1.

Figure 1

(a) Third ionization potentials (IP3, blue dots) and energies of the 4fn5d16s2 → 4fn5d26s1 excitations (green dots) of lanthanides.34 The red dashed horizontal line marks the border between divalent and trivalent lanthanides in monometallofullerenes. (b) MO levels in C80-Ih and C82-C3v cages (black, occupied MOs; pink, vacant MOs) as well as La2 and Lu2 dimers. Reproduced with permission from ref (35). Copyright 2018 Elsevier. (c) Molecules of La2@C80-Ih with the La–La bonding LUMO and Lu2@C82-C3v with the Lu–Lu bonding HOMO.