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Interaction of Porphines with Single-Walled Carbon Nanotubes: A DFT Study with Minimal Basis Set

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Complexation of free porphine ligand and its cobalt(II) complex with open and close, armchair and zigzag single-walled carbon nanotube (SWNT) models was studied theoretically with DFT BLYP general gradient approximation in conjunction with the minimal basis set. The trend of forming much stronger complexes of the nanotubes with CoP as compared to the free ligand, observed systematically in a number of similar systems, was verywell manifested. At the same time, a number of geometric anomalies were detected. In particular, H2P always stretched along the axis connecting two opposite meso-C atoms and shrinked in the perpendicular direction, which is evidently associated with a small size of the orbitals in minimal basis set. H2P and CoP underwent too strong attraction to the nanotube sidewall, apparently for the same reason; as a result, the porphines became folded, with their curvature roughly matching the sidewall curvature. H2P and CoP interacting with c-Z(8, 0) model approached too close to the nanotube end, one of their meso-carbon atoms became notably pyramidalized and formed a pseudo-covalent bond with the nanotube. Plotting electronic properties presented some problems as well. In electrostatic potential isosurfaces for the closed-SWNT complexes, negative lobes associated with the nitrogen donor atoms and cobalt were usually poorly visible; on the contrary, in the open-SWNT complexes, these lobes were unrealistically enhanced. An expected HOMO distribution was observed only for a half of the complexes, whereas LOMO shape was reasonable in most cases. The spin density plots for CoP-SWNT complexes were most consistent with the results of previous calculations on similar systems.
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Document Type: Research Article

Publication date: October 1, 2006

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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