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Electronic properties of linear carbon chains: resolving the controversy
Amaal Al-Backri1, Viktor Zólyomi1, Colin J Lambert1
1Physics Department, Lancaster University, LA1 4YB Lancaster, United Kingdom.
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 β 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 β of 0.21 Å(-1).
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