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

Dongchul Sung, Noejung Park, Wanjun Park, Suklyun Hong

Research output: Contribution to journalArticle

14 Citations (Scopus)

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.

Original languageEnglish
Article number093502
JournalApplied Physics Letters
Volume90
Issue number9
DOIs
StatePublished - 2007 Mar 9

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bromine
carbon nanotubes
anions
atomic structure
molecules
nanotubes
electron transfer
molecular structure
density functional theory
electronic structure
gases

Cite this

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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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Formation of polybromine anions and concurrent heavy hole doping in carbon nanotubes. / Sung, Dongchul; Park, Noejung; Park, Wanjun; Hong, Suklyun.

In: Applied Physics Letters, Vol. 90, No. 9, 093502, 09.03.2007.

Research output: Contribution to journalArticle

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