Abstract:
: Buckminsterfullerene (C60) has been advocated as a perfect candidate material for the
encapsulation and adsorption of a variety of metals and the resultant metallofullerenes have been
considered for the use in different scientific, technological and medical areas. Using spin-polarized
density functional theory together with dispersion correction, we examine the stability and electronic
structures of endohedral and exohedral complexes formed between coinage metals (Cu, Ag and Au)
and both non-defective and defective C60. Encapsulation is exoergic in both forms of C60 and their
encapsulation energies are almost the same. Exohedral adsorption of all three metals is stronger
than that of endohedral encapsulation in the non-defective C60. Structures and the stability of atoms
interacting with an outer surface of a defective C60 are also discussed. As the atoms are stable both
inside and outside the C60, the resultant complexes can be of interest in different scientific and medical
fields. Furthermore, all complexes exhibit magnetic moments, inferring that they can be used as
spintronic materials.
