Nanostructures of C60-metal-graphene (metal = Ti, Cr, Mn, Fe, or Ni): A spin-polarized density functional theory study

Hung M. Le, Hajime Hirao, Yoshiyuki Kawazoe, Duc Nguyen-Manh

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)


We used plane-wave density functional theory (DFT) to investigate the properties of C60-M-graphene (C60-M-G) nanostructures (M = Ti, Cr, Mn, Fe, or Ni). The calculated binding energies suggested that C60 could be mounted on a metal-graphene surface with good bonding stability. The high-spin C60-Cr-G nanostructure was found to be more stable than the previously reported low-spin configuration. Also, C60-Ti was found to stand symmetrically upright on the graphene surface, while in the remaining four cases, the orientation of C60-M in the C60-M-G nanostructures were bent, and the geometry of each structure is somewhat different, depending on the identity of the bridging metal atom. The large geometric distortion of C60-M in the tilted C60-M-G nanostructures (with Cr, Fe, Mn, and Ni) is attributed to the spin polarization in the 3d orbitals and dispersion interactions between graphene and C60. Additional DFT calculations on smaller C60-M-benzene complexes with atomic-orbital (AO) basis sets provided consistent results on structural geometry and numbers of unpaired electrons. The DFT calculations using AO basis sets suggested that the C60-M unit was flexible with respect to the bending motion. The knowledge of metal-dependent geometric differences derived in this study may be useful in designing nanostructures for spintronic and electronic applications.

Original languageEnglish
Pages (from-to)21057-21065
Number of pages9
JournalJournal of Physical Chemistry C
Issue number36
Publication statusPublished - 2014 Sept 11

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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