DFT Analysis of the Electronic and Structural Properties of Lanthanide Nitride Cluster Fullerenes Ln3N@C80

We have undertaken a DFT study of the nitride cluster fullerenes (NCFs) Ln3N@C80 for complete series fourteen lanthanides plus lanthanum by using PBE functional with Grimme’s dispersion correction (PBE-D2). tested DN and DND basis sets, which are equivalent to 6-31G 6-31G(d) Pople-type respectively. Due known convergence problems when treating lanthanide-containing systems, only set was it possible calculations (geometry optimization analysis selected electronic parameters) all fifteen NCFs. found that bending Ln3N increases as ionic radius increases, in general agreement available X-ray diffraction data. The becomes more planar Ln–N bond length is contracted, C80 cavity slightly deforms. HOMO-LUMO energies distribution, well charge spin encapsulated metal ions, analyzed.