Noncovalent dyads of lanthanide nitride cluster fullerenes Ln3N@C80 and bisphthalocyanines LnPc2: Insights from DFT calculations

The geometry optimization and electronic properties calculations based on density functional theory were performed using the DMol³ module of Material Studio 8.0 software package from Accelrys Inc. The computational parameters selected included the general gradient approximation functional PBE, combined with a long-range dispersion correction developed by Grimme (PBE-D2), the double numerical basis set (DN), equivalent to the 6-31G Pople-type basis set along with the DFT semiconductor pseudopotentials. To mitigate the self-consistent field convergence problems, the thermal smearing technique was applied, with a final very small value of 0.0001 Ha (equivalent to 31.6 K temperature), or Fermi orbital occupancy in some cases.