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- W2079953422 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." @default.
- W2079953422 created "2016-06-24" @default.
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- W2079953422 date "2009-12-14" @default.
- W2079953422 modified "2023-10-17" @default.
- W2079953422 title "<i>Ab initio</i> study of noncovalent sidewall functionalization of carbon nanotubes" @default.
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- W2079953422 doi "https://doi.org/10.1063/1.3274041" @default.
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