TITLE

Ab initio study of noncovalent sidewall functionalization of carbon nanotubes

AUTHOR(S)
Lim, Seokho; Park, Noejung
PUB. DATE
December 2009
SOURCE
Applied Physics Letters;12/14/2009, Vol. 95 Issue 24, p243110
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
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.
ACCESSION #
47039173

 

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