Buckybowl superatom states: a unique route for electron transport?

Abstract

A unique paradigm for intermolecular charge transport mediated by diffuse atomic-like orbital (SAMOs), typically present in conjugated hollow shaped molecules, is investigated for C₂₀H₁₀ molecular fragments by means of G₀W₀ theory. Inclusion of many body screening and polarization effects is seen to be important for accurate prediction of electronic properties involving these diffuse orbitals. Theoretical predictions are made for the series of bowl-shaped fullerene fragments, C₂₀H₁₀, C₃₀H₁₀, C₄₀H₁₀, C₅₀H₁₀. Interesting results are found for the LUMO–SAMO energy gap in C₂₀H₁₀, which is shown to be nearly an order of magnitude lower that that determined for C₆₀. Given the ability to support bowl fragments on metal surfaces, these results suggest the concrete possibility for exploiting SAMO-mediated electron transport in supramolecular conducting layers.