Formation of polybromine anions and concurrent heavy hole doping in carbon nanotubes
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- Formation of polybromine anions and concurrent heavy hole doping in carbon nanotubes
- Sung, Dongchul; Park, Noejung; Park, Wanjun; Hong, Suklyun
- TOTAL-ENERGY CALCULATIONS; ELASTIC BAND METHOD; WAVE BASIS-SET; SADDLE-POINTS; BUNDLES; PATHS
- Issue Date
- AMER INST PHYSICS
- APPLIED PHYSICS LETTERS, v.90, no.9, pp. -
- 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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