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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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Enhanced binding strength between metal nanoclusters and carbon nanotubes with an atomic nickel defect

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Title
Enhanced binding strength between metal nanoclusters and carbon nanotubes with an atomic nickel defect
Author
Sung, DongchulPark, NoejungKim, GunnHong, Suklyun
Keywords
Binding affinities; Binding properties; Binding strength; Carbon nanotubes (CNTs); Complex composites; Defect-free; Metal nanoclusters; Ni adatom; Spin-polarized density functional theory
Issue Date
201205
Publisher
IOP PUBLISHING LTD
Citation
NANOTECHNOLOGY, v.23, no.20, pp. -
Abstract
Using spin-polarized density functional theory calculations, we study binding properties of small metal nanoclusters (Cu-13 and Al-13) onto carbon nanotubes (CNTs). On defect-free CNTs, the binding affinity with the Cu or Al cluster is very weak. When various defects such as vacancies, substitutional nickel defects, and nickel adatoms are introduced in CNTs to increase the binding strength, the binding energies of the metal nanoclusters increase substantially irrespective of types of defects. The effect of the Ni adatom is especially noticeable. Our results propose a method for improving the wettability of metal-CNT complex composites.
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DOI
http://dx.doi.org/10.1088/0957-4484/23/20/205204
ISSN
0957-4484
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