6533b856fe1ef96bd12b2e93
RESEARCH PRODUCT
DFT studies of OH-functionalized open-ended zigzag, armchair, and chiral single wall carbon nanotubes
Teobald KupkaLeszek StobinskiLeszek StobinskiK. PasternyElżbieta Chełmeckasubject
Materials scienceHydrogenDangling bondchemistry.chemical_elementSurfaces and InterfacesCarbon nanotubeCondensed Matter PhysicsSurfaces Coatings and FilmsElectronic Optical and Magnetic Materialslaw.inventionCondensed Matter::Materials SciencechemistryZigzaglawChemical physicsComputational chemistryPhysics::Atomic and Molecular ClustersMaterials ChemistryMoleculeSurface modificationElectrical and Electronic Engineeringdescription
The functionalization of single-wall carbon nanotubes (SWCNTs) by attaching various molecules or molecular groups to the exterior walls or tips has attracted much attention, because it offers a possible way to modify their electronic, chemical, optical and mechanical properties. In this contribution the results of DFT studies of pristine and OH-modified open-ended zigzag (9,0), armchair (5,5) and chiral (8,2) nanotubes are reported. The calculations have been performed for partially and fully functionalized at one end model SWCNTs with dangling bonds saturated with hydrogen atoms and a nonadditive dependence of attachment energy on the number of substituents was observed.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-06-30 | physica status solidi (a) |