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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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Band gap sensitivity of bromine adsorption at carbon nanotubes

Cited 30 times inthomson ciCited 28 times inthomson ci
Title
Band gap sensitivity of bromine adsorption at carbon nanotubes
Author
Park, NoejungMiyamoto, YLee, KChoi, WIIhm, JYu, JJHan, SW
Keywords
ELECTRONIC-STRUCTURE; GRAPHENE TUBULES
Issue Date
2005-02
Publisher
ELSEVIER SCIENCE BV
Citation
CHEMICAL PHYSICS LETTERS, v.403, no.1-3, pp.135 - 139
Abstract
We report results of our first-principles investigation on the energetics and electronic structures of bromine-adsorbed carbon nanotubes. While the bromine molecule binds preferentially to the outer wall of metallic nanotubes, the binding energy of adsorbed atomic bromines are found to depend on the radius as well as the energy gap. A recent experiment on the nanotube separation using bromines is discussed based on our computational data. The formation of strong C-Br chemical bonds at the zigzag edge of graphite demonstrates a close relationship between the density of states at the Fermi level and the binding strength.
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DOI
10.1016/j.cplett.2005.01.005
ISSN
0009-2614
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PHY_Journal Papers
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