An ab initio investigation on the endohedral metallofullerene Gd 3 N – C 80

First-principles electronic structure studies on the ground state geometry and electronic and magnetic properties of bare and hydrogen coated metallofullerene Gd3N–C80 have been carried out within a density functional formalism. The correlation effects are incorporated either through a generalized gradient corrected functional or through an on-site Coulomb interaction (LDA+U). It is shown that the bare Gd3N–C80 possess a ferromagnetic ground state with a large spin moment of 21μB that is highly stable against spin fluctuations. The simulated Raman spectrum shows that the low-energy peaks are contributed by the floppy movement of N atom. As to the effect of addition of hydrogens, it is shown that the most favorable site for the hydrogen adsorption is an on-top site where the H atom is located above a five-member carbon ring with a binding energy of 1.92eV, while the least stable site corresponds to an on-top absorption above a six-member ring. A study of the energetics upon multiple adsorption of H shows that the binding energy of the H to metallofullerene drops after 11 H atoms. This shows that it should be possible to attach multiple ligands offering the potential that the Gd3N–C80 can be functionalized with ligands or assembled in cluster assemblies