Electronic properties of linear carbon chains: Resolving the controversy

Journal Article · Fri Mar 14 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4867635· OSTI ID:22253460

Al-Backri, Amaal ^[1]; Zólyomi, Viktor; Lambert, Colin J. ^[1]

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1. Physics Department, Lancaster University, LA1 4YB Lancaster (United Kingdom)

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{sub 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{sub g} = 2.16 eV and an upper bound for β of 0.21 Å{sup −1}.

• OSTI ID: 22253460
• Journal Information: Journal of Chemical Physics, Vol. 140, Issue 10; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CARBON
ENERGY DEPENDENCE
ENERGY GAP
EV RANGE
MOLECULES