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Electronic properties of linear carbon chains: resolving the controversy
- Publication Year :
- 2014
-
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$^{-1}$.<br />Comment: Accepted for publication in Journal of Chemical Physics
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.1402.5812
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1063/1.4867635