Ab initio study of noncovalent sidewall functionalization of carbon nanotubes | Zendy

Seokho Lim | Zendy; Noejung Park | Zendy

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Ab initio study of noncovalent sidewall functionalization of carbon nanotubes

Author(s) -

Seokho Lim,

Noejung Park

Publication year - 2009

Publication title -

applied physics letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.182

H-Index - 442

eISSN - 1077-3118

pISSN - 0003-6951

DOI - 10.1063/1.3274041

Subject(s) - stacking , carbon nanotube , non covalent interactions , intermolecular force , molecule , adsorption , ab initio , materials science , density functional theory , computational chemistry , surface modification , chemical physics , nanotechnology , ab initio quantum chemistry methods , chemistry , organic chemistry , hydrogen bond

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.open7

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