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Interaction of Porphine with Closed-End Zigzag (6,0) Single-Walled Carbon Nanotube: The Effect of Parameters in DMol3 DFT Calculations

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The question was addressed whether the use of the minimal basis set (MIN) available in the DMol3 module of Materials Studio from Accelrys, Inc., is capable of producing realistic results in the studies of porphyrin—single-walled carbon nanotube (SWNT) systems. In particular, we performed a detailed analysis of how the selection of basis set (MIN vs. the double numerical basis sets DN, DND and DNP), as well as the choice of DFT semi-core pseudopotentials (DSPP) versus all-electron treatment, influence the computation results for the model system of metal-free porphine ligand interacting with a closed-end zigzag (6,0) SWNT. We found that the use of MIN basis set produces unrealistic results in terms of geometries, plots of electrostatic potential, HOMO and LUMO orbitals, and thus calculated energies cannot be trustable either. In addition to that, some unrealistic results (for example, electrostatic potential isosurfaces) can result from DSPP pseudopotential core treatment, which is therefore less recommendable than all-electron treatment.
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Document Type: Research Article

Publication date: 2008-11-01

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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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