https://doi.org/10.1007/PL00011153
DFT investigation of the geometrical and electronic structures of C35X (X = B, N and Si) clusters
1
Open Laboratory of Bond Selective Chemistry
and Center for Fundamental Physics,
University of Science and Technology
of China, Hefei 230026, P.R. China
2
Center for Fundamental Physics,
University of Science and Technology of China, Hefei 230026, P.R. China
Received:
8
July
1999
Revised:
4
October
1999
Published online: 15 July 2000
Geometrical and electronic structures of C35X fullerenes with
, N and Si as substitutional dopants have been studied.
Three non-equivalent sites in the D
structure of C36 have
been considered for the substitution.
We have found that the dopant has a strong tendency to substitute at
sites where the carbon atom contributes significantly to the frontier
orbitals of
C36 and has the weakest interaction with its nearest-neighbor atoms.
The relative stability of C35Si and C35B
(C35N) has been investigated and high chemical reactivity of
C35Si has been predicted.
PACS: 71.20.Tx – Fullerenes and related materials; intercalation compounds / 36.40.Cg – Electronic and magnetic properties of clusters / 71.15.Mb – Density functional theory, local density approximation
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2000
