Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Electronic properties of linear carbon chains
T2 - Resolving the controversy
AU - Al-Backri, Amaal
AU - Zolyomi, Viktor
AU - Lambert, Colin J.
PY - 2014/3/14
Y1 - 2014/3/14
N2 - 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 angstrom(-1). (C) 2014 Author(s).
AB - 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 angstrom(-1). (C) 2014 Author(s).
KW - SINGLE-MOLECULE CONDUCTANCE
KW - ELECTRICAL CONDUCTANCE
KW - JUNCTION CONDUCTANCE
KW - WIRES
KW - TRANSPORT
KW - TRANSITION
KW - DEPENDENCE
KW - CARBYNE
KW - CONDUCTIVITY
KW - CONFORMATION
U2 - 10.1063/1.4867635
DO - 10.1063/1.4867635
M3 - Journal article
VL - 140
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 10
M1 - 104306
ER -