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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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Tip-functionalized carbon nanotubes under electric fields

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Title
Tip-functionalized carbon nanotubes under electric fields
Author
Kim, CSeo, KwanyongKim, BPark, NoejungChoi, YSPark, KALee, YH
Keywords
POLYATOMIC-MOLECULES; FULLERENE NANOTUBES; LOCALIZED STATES; EMISSION; MICROSCOPY; EXPOSURE; GROWTH; ENERGY; PROBES
Issue Date
2003-09
Publisher
AMER PHYSICAL SOC
Citation
PHYSICAL REVIEW B, v.68, no.11, pp.115403 -
Abstract
We investigated the electronic structures of chemically modified carbon nanotube tips under electric fields using density functional calculations. Hydrogen, oxygen, and hydroxyl group-terminated nanotubes have been considered as field emitters or probe tips. In the case of the open-ended tubes, the field emission originates primarily from the dangling-bond states localized at the edge, whereas the pentagonal defects are the main source of the field emission in the capped tubes. The open-ended nanotube with a zigzag edge is an efficient field emitter because of the localized electronic states around the Fermi level and the atomic alignment of carbon-carbon bonds along with external electric fields. Tip functionalization alters the local density of states as well as the chemical selectivity of nanotubes in various ways. The correlations between atomic geometries of chemically functionalized tips and their electronic structures are further discussed. We propose that a hydrogen-terminated tube would be a promising probe tip for selective chemical imaging.
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DOI
10.1103/PhysRevB.68.115403
ISSN
2469-9950
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PHY_Journal Papers
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