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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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Formation of polybromine anions and concurrent heavy hole doping in carbon nanotubes

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Title
Formation of polybromine anions and concurrent heavy hole doping in carbon nanotubes
Author
Sung, DongchulPark, NoejungPark, WanjunHong, Suklyun
Keywords
TOTAL-ENERGY CALCULATIONS; ELASTIC BAND METHOD; WAVE BASIS-SET; SADDLE-POINTS; BUNDLES; PATHS
Issue Date
2007-02
Publisher
AMER INST PHYSICS
Citation
APPLIED PHYSICS LETTERS, v.90, no.9, pp. -
Abstract
Using density-functional theory calculations, we investigate the atomic and electronic structure of the bromine species encapsulated in carbon nanotubes. We find that the odd-membered molecular structures (Br3 and Br5) are energetically favored than the common Br2 molecule. The transformation from bromine molecules (Br2) into Br3 or Br5 is found to be almost barrierless. A strong electron transfer from the nanotube to the adsorbates, which has been doubtful in previous studies, is accompanied by the formation of such odd-membered polybromine anions. We suggest that the tip-opened carbon nanotube samples can be heavily hole-doped after exposure to Br2 gas.
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DOI
10.1063/1.2710471
ISSN
0003-6951
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PHY_Journal Papers
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