Electronic properties of linear carbon chains: resolving the controversy

Abstract

Literature values for the energy gap of long one-dimensional carbon chains vary from as little as 0.2 eV to more than 4 eV. To resolve this discrepancy, we use the GW many-body approach to calculate the band gap $E_g$ of an infinite carbon chain. We also compute the energy dependence of the attenuation coefficient $\beta$ governing the decay with chain length of the electrical conductance of long chains and compare this with recent experimental measurements of the single-molecule conductance of end-capped carbon chains. For long chains, we find $E_g = 2.16$ eV and an upper bound for $\beta$ of $0.21$ \AA$^{-1}$.Comment: Accepted for publication in Journal of Chemical Physic