Numerical study of the magnetic and pair binding properties in aromatic hydrocarbon superconductors

We performed a systematic numerical study of the magnetic and pair binding properties in recently discovered aromatic hydrocarbon superconductors, by using exact diagonalization and quantum Monte Carlo methods. The $\pi $-electrons on the carbon atoms of a single molecule are modelled by the one-orbital Hubbard model, which takes into account the energy difference between carbon atoms with and without hydrogen bonds. Our results show that the spin polarized ground state is realized for charged molecules in the physical parameter region. This provides a reasonable explanation of local spins observed in experiments. In alkali-metal-doped picene and phenanthrene, the pairing binding energy is always negative for different electron doping densities, suggesting that electron correlation has no contribution to the formation of Cooper pairs. However, a positive pair binding energy for the charged dibenzopentacene molecule with one or three added electrons indicates that electron correlation may produce an effective attraction between electrons.