6533b857fe1ef96bd12b4e7a
RESEARCH PRODUCT
DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes
Leszek StobinskiLeszek StobinskiK. PasternyTeobald KupkaElżbieta Chełmeckasubject
Steric effectsNanotubeMaterials scienceBiomedicine generalCarboxylic AcidsSubstituentHealth InformaticsCarbon nanotubeDFTCatalysislaw.inventionEnd-substitutionInorganic Chemistrychemistry.chemical_compoundCarboxylation energylawOrganic chemistryComputer SimulationComputer Applications in ChemistryPhysical and Theoretical ChemistryAnthracenesLife Sciences generalOriginal PaperNanotubes CarbonOrganic ChemistryZigzag and armchair SWCNTBenzoic AcidPhenanthrenesComputer Science ApplicationsChemistryCrystallographyModels ChemicalComputational Theory and MathematicschemistryZigzagComputer Appl. in Life SciencesQuantum TheoryThermodynamicsMolecular MedicineSurface modificationCOOH functionalizationdescription
Structure and energy calculations of pristine and COOH-modified model single wall carbon nanotubes (SWCNTs) of different length were performed at B3LYP/6-31G* level of theory. From 1 to 9 COOH groups were added at the end of the nanotube. The differences in structure and energetics of partially and fully functionalized SWCNTs at one end of the nanotube are observed. Up to nine COOH groups could be added at one end of (9,0) zigzag SWCNT in case of full functionalization. However, for (5,5) armchair SWCNT, the full functionalization was impossible due to steric crowding and rim deformation. The dependence of substituent attachment energy on the number of substituents at the carbon nanotube rim was observed. Figure Structure and energy calculations of pristine and COOH-modified model single wall carbon nanotubes (SWCNTs) of different length were performed at B3LYP/6-31G* level of theory and from 1 to 9 COOH groups was added at the end of the nanotube
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-07-10 |