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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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Ab initio study of noncovalent sidewall functionalization of carbon nanotubes

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Title
Ab initio study of noncovalent sidewall functionalization of carbon nanotubes
Author
Lim, SeokhoPark, Noejung
Keywords
Ab initio study; Adsorption geometries; Adsorption strength; Aromatic molecules; Binding strength; Functionalizations; Hybrid functionals; Molecular adsorption; Noncovalent; Sidewall functionalization; Terminal groups
Issue Date
2009-12
Publisher
AMER INST PHYSICS
Citation
APPLIED PHYSICS LETTERS, v.95, no.24, pp. -
Abstract
We investigated noncovalent molecular adsorptions onto carbon nanotubes (CNTs), using density-functional theory methods including recently developed hybrid functionals. Planar aromatic molecules have greater binding strength than fully saturated nonaromatic molecules, and adsorption geometries are consistent with the features of intermolecular π -π stacking. We show that modifications with alcohol or a thiol terminal group increase the adsorption strength consistently throughout the considered molecules. This result may be used in experiments involving noncovalent sidewall functionalizations of CNTs.
URI
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DOI
10.1063/1.3274041
ISSN
0003-6951
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PHY_Journal Papers
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