Skip to main content

Interaction of meso-Tetraphenylporphines with C60 Fullerene: Comparison of Several Density Functional Theory Functionals Implemented in DMol3 Module

Buy Article:

$105.00 plus tax (Refund Policy)

We performed DFT calculations of noncovalently bonded complexes (or dyads) of metal-free meso-tetraphenylporphine H2TPP and its complexes Co(II)TPP and Ni(II)TPP with fullerene C60, using PW91, PBE and BLYP functionals of general gradient approximation (GGA), as well as PWC and VWN functionals of local density approximation (LDA) implemented in the DMol3 module of Materials Studio package, in conjunction with the DNP basis set. The results obtained are analyzed in order to estimate how realistic they are, what differences and similarities they have. We found that none of five functionals tested matches well enough the experimentally observed separations between porphyrin and fullerene units; the experimental separations turn to be in between those calculated by PW91 and PBE GGA and those obtained by PWC and VWN LDA. BLYP produces totally unrealistic values for all the dyads, reaching almost 5 Å in the case of NiTPP + C60. Laser desorption/ionization time-of-flight (LDI-TOF) mass spectrometry of mechanical porphyrin/fullerene mixtures was employed to roughly estimate relative stability of the porphyrin–C60 dyads. In the case of H2TPP + C60 and NiTPP + C60 we observed much weaker complexation (estimated as the dyad peak intensity attributed to the intensity of porphyrin peak) as compared to the case of CoTPP + C60. Apparently, the closed-shell systems behave similarly to each other and different to the paramagnetic Co complex, which matches better the formation energies found from LDA calculations.
No Reference information available - sign in for access.
No Citation information available - sign in for access.
No Supplementary Data.
No Data/Media
No Metrics


Document Type: Research Article

Publication date: 2010-06-01

More about this publication?
  • 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.
  • Editorial Board
  • Information for Authors
  • Submit a Paper
  • Subscribe to this Title
  • Terms & Conditions
  • Ingenta Connect is not responsible for the content or availability of external websites
  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content
Cookie Policy
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more