skip to main content

SciTech ConnectSciTech Connect

Title: Electronic properties of linear carbon chains: Resolving the controversy

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}.
Authors:
 [1] ;  [2] ; ;  [1]
  1. Physics Department, Lancaster University, LA1 4YB Lancaster (United Kingdom)
  2. (Iraq)
Publication Date:
OSTI Identifier:
22253460
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 10; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CARBON; ENERGY DEPENDENCE; ENERGY GAP; EV RANGE; MOLECULES