2004
DOI: 10.1021/jp046197p
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Interaction of Tetraaza[14]annulenes with Single-Walled Carbon Nanotubes:  A DFT Study

Abstract: As predicted at the B3LYP/LANL2MB level of theory, the adsorption of tetraaza[14]annulene ligands (simple analogues of porphyrins and phthalocyanines) on single-walled carbon nanotubes is insignificantly influenced by the presence of aliphatic (methyl) or/and aromatic (benzo) substituents on the macrocyclic molecules. On the contrary, the adsorption dramatically increases in the case of metal (cobalt) complexes, resulting in substantial changes in their geometry and electronic structure. An increase in negativ… Show more

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Cited by 30 publications
(23 citation statements)
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“…[32]. In fact, the LDA has been widely used to study the π-π stacking interaction between molecules and SWNTs [31,33,34] and in other large systems [30,35]. We use the LDA to study the interaction between aromatic moleculebased nanotweezers and SWNTs, inspired by the fact that the our previous LDA calculations [22,23] correctly predicted the selectivity of planar aromatic molecules towards SWNTs [24].…”
Section: Methodsmentioning
confidence: 99%
“…[32]. In fact, the LDA has been widely used to study the π-π stacking interaction between molecules and SWNTs [31,33,34] and in other large systems [30,35]. We use the LDA to study the interaction between aromatic moleculebased nanotweezers and SWNTs, inspired by the fact that the our previous LDA calculations [22,23] correctly predicted the selectivity of planar aromatic molecules towards SWNTs [24].…”
Section: Methodsmentioning
confidence: 99%
“…Hence, the shape of the LUMOs in the [14]tetraazaannulene nickel complexes can anticipate interactions with the negative I -ion. 47 We have plotted the isosurfaces of LUMO wave functions (isosurfaces at 0.032 au) and the molecular electrostatic potential (ESP) (isosurfaces at 0.002 au) for [14]tetraazaannulene nickel complexes 1 -4 in Figs. 5 and S1 (Supporting Information).…”
Section: Computational Studiesmentioning
confidence: 99%
“…192 On the contrary, the adsorption dramatically increases in the case of metal (cobalt) complexes, resulting in substantial changes in their geometry and electronic structure. An increase in negative electrostatic potential at the exposed macrocycle side was found for Co(ii) complexes.…”
Section: Physisorption Of Ions and Molecules From Solutionmentioning
confidence: 99%