title: DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes.
abstract: 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.
authors.affiliation: Division of Statistics, Department of Instrumental Analysis, Medical University of Silesia, Sosnowiec, Poland.
authors.forename: Elżbieta
authors.initials: E
authors.lastname: Chełmecka
authors.forename: Karol
authors.initials: K
authors.lastname: Pasterny
authors.forename: Teobald
authors.initials: T
authors.lastname: Kupka
authors.forename: Leszek
authors.initials: L
authors.lastname: Stobiński
mesh_terms: D000873:Anthracenes / Q000737:chemistry*; D019817:Benzoic Acid / Q000737:chemistry*; D002264:Carboxylic Acids / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D037742:Nanotubes, Carbon / Q000737:chemistry*; D010616:Phenanthrenes / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D000873:Anthracenes; D002264:Carboxylic Acids; D037742:Nanotubes, Carbon; D010616:Phenanthrenes; C114693:phenanthrene-4-carboxylic acid; C010030:9-anthroic acid; D019817:Benzoic Acid