**43**, 125-128 (2007)

https://doi.org/10.1140/epjd/e2007-00054-4

## Frontier orbitals analysis and density-functional energetics for metal-substituted fullerene C_{58}Fe_{2}

^{1}
Department of Applied Physics, Nanjing University of Science and Technology, 210094, Nanjing Jiangsu, P.R. China

^{2}
Laboratory of Bond Selective Chemistry, University of Science and Technology of China, Hefei, 230026, Anhui, P.R. China

Corresponding author: ^{a}
kmdeng@mail.njust.edu.cn

Received:
23
July
2006

Revised:
30
October
2006

Published online:
24
May
2007

The formation mechanism, geometric structures, and
electronic properties of a metal-substituted fullerene
C_{58}Fe_{2} have been studied using frontier orbital theory
(FOT) and density functional theory (DFT). FOT predicts that two
Fe atoms prefer to substitute the two carbons of a [6,6] double
bond of C_{60} yielding a structure denoted as C_{58}Fe_{2}-3, which
is different from the two equivalent substitution sites, i.e., the
sites on the opposite of C_{60} cage or in the nearest
neighboring sites of a pentagonal ring for C_{58}X_{2} (X=N and
B), and also different from the cross sites of a hexagonal ring
for C_{58}Si_{2}. Five possible structures of C_{58}Fe_{2} are
optimized using DFT to see whether FOT works. The DFT calculations
support the prediction of FOT. The Mulliken charge of Fe atom in
C_{58}Fe_{2}-3 shows that the two Fe atoms of C_{58}Fe_{2}-3
lose 0.70 electron to the carbons of the cage, and the net spin
populations of Fe atom indicate that each Fe atom has 1.11 μ_{B}
magnetic moments, while each of the four nearest neighboring
carbons has magnetic moments. Thus, the two Fe
atoms have ferromagnetic interaction with each other, and have
weak antiferromagnetic interaction with their four nearest
neighboring carbons, leaving 2.0 μ_{B} magnetic moments for the
molecule.

PACS: 78.40.Ri – Fullerenes and related materials / 73.22.-f – Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections

*© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007*