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Journal of Applied Physics





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November 2015


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.


Qian, M. C., and Khanna, S. N. An ab initio investigation on the endohedral metallofullerene Gd 3 N – C 80. Journal of Applied Physics, 101, 09E105 (2007). Copyright © 2007 American Institute of Physics.

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