First principles calculations of C70 fullerene nano-cage doped with transition

نویسنده:
, , , , , , ,
سال
: 2011
چکیده: Total energy calculations of the C70 fullerene nano-cage doped with transition metals, (TM¼Fe and Co

atoms), endohedrally, exohedrally, and substitutionally were performed using density functional

theory with the generalized gradient approximation along 18 different paths inside and outside of

the fullerene. The most stable structures were determined with full geometry optimization near the

minimum of the binding energy curves of all the examined paths. The results reveal that for all stable

structures, the Co atom has a larger binding energy than the Fe atom. It is also found that for all

complexes additional peaks contributed by TM-3d, 4s, and 4p states appear in the highest occupied

molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) gap of the host cluster.

The mid-gap states are mainly due to the hybridization between TM-3d, 4s, and 4p orbitals and the

cage p orbitals. The magnetic moment of endohedrally and exohedrally doped Fe and Co atoms in the

C70 fullerene are preserved to some extent due to the interaction between the TM and C atoms of the

cage, in contrast to the completely quenched magnetic moments of the Fe and Co atoms in the C69TM

complex. Furthermore, Mulliken charge population analysis shows that overall charge transfer occurs

from TM atom to the cage.
کلیدواژه(گان): fullerene,transition

metal
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