ISSN:
1434-6079
Keywords:
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
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract: Geometrical and electronic structures of C35X fullerenes with , N and Si as substitutional dopants have been studied. Three non-equivalent sites in the D6h 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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/PL00011153
