Adsorption of lanthanide double-decker phthalocyanines on single-walled carbon nanotubes: structural changes and electronic properties as studied by density functional theory.

module of Material Studio 8.0 software package from Accelrys Inc. The computational technique chosen was the general gradient approximation functional PBE in combination with a long-range dispersion correction developed by Grimme (PBE-D2), the double numerical basis set DN, and the DFT semi-core pseudopotentials.