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 $0.21$ Å${}^{-1}$.

Accepted for publication in Journal of Chemical Physics

References in corpus (3)

• Dependence of Single Molecule Junction Conductance on Molecular Conformation
• Non-trivial length dependence of the conductance and negative differential resistance in atomic molecular wires
• Conformation dependence of molecular conductance: chemistry versus geometry

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