We address the intramolecular vibronic interactions in the C36 tri- and tetra-anions to understand the Jahn-Teller effects and possible superconductivity in "electron-doped" C36 solids. We use the B3LYP hybrid Hartree-Fock/density-functional-theory method for our theoretical analyses. Neither the highest occupied molecular orbital (HOMO) nor the lowest unoccupied molecular orbital (LUMO) of the C36 molecule with D6h symmetry are degenerate, but the next LUMO is twofold degenerate. One can therefore expect Jahn-Teller distortions and interesting electronic properties in the C36 anions. Computed vibronic and electron-phonon coupling constants of the tetra-anion are about twice as large as those of the tri-anion. The second lowest Jahn-Teller active E2g mode of 561 cm-1 is predicted to have the largest coupling constants in both anions. We calculate superconducting transition temperature Tc from McMillan's formula using the coupling constants as well as electronic densities of states at the Fermi level and Coulomb pseudopotentials as parameters.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry