UPS spectra of lithium doped carbon nanostructures: quantum-chemical simulations

We present a quantum chemical study on the effect of lithium doping in hydrogen rich carbon nanostructures. To model the hydrogen rich carbon nanostructure we selected hexa-peri-hexabenzocoronene, a wellknown polycyclic aromatic hydrocarbon whose UPS spectra have been recorded recently. This study shows that lithium interacts strongly with the carbon nanostructure and does not simply transfer charge to the PAH. As a result, the unusual features observed in the UPS spectra of lithium-doped HBC are correctly reproduced by the calculations