Title: <i>Ab initio</i> study of noncovalent sidewall functionalization of carbon nanotubes
Abstract:We investigated noncovalent molecular adsorptions onto carbon nanotubes (CNTs), using density-functional theory methods including recently developed hybrid functionals. Planar aromatic molecules have ...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.Read More
Publication Year: 2009
Publication Date: 2009-12-14
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 13
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