Ab initio study of noncovalent sidewall functionalization of carbon nanotubes
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- Ab initio study of noncovalent sidewall functionalization of carbon nanotubes
- Lim, Seokho; Park, Noejung
- Ab initio study; Adsorption geometries; Adsorption strength; Aromatic molecules; Binding strength; Functionalizations; Hybrid functionals; Molecular adsorption; Noncovalent; Sidewall functionalization; Terminal groups
- Issue Date
- AMER INST PHYSICS
- APPLIED PHYSICS LETTERS, v.95, no.24, pp. -
- 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.
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