Journal
CARBON
Volume 46, Issue 3, Pages 537-543Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2008.01.006
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Calculations have been performed for carbon nanoribbons (CNRs) with zigzag edges containing one substitutional nitrogen atom per 154 carbon atoms, using ab initio density functional theory. It is found that the formation energies of these nanoribbons depend on the nitrogen doping site, as do the electrical properties. The doping nitrogen atom energetically prefers to distribute near the nanoribbon edges, and there is an impurity state below or above the Fermi level for the nitrogen-doped CNR, which depends on the nitrogen doping site. Also, the distribution of non-bonding electrons of nitrogen atom depends on the nitrogen doping site. (c) 2008 Elsevier Ltd. All rights reserved.
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