https://doi.org/10.1140/epjd/e2004-00128-9
Novel silicon-carbon fullerene-like cages
A class of sp3-sp2 covalent-ionic hybridized nanosystems
Department of Physics, The University of Texas at Arlington, P.O. Box 19059,
Arlington, Texas 76019, USA
Corresponding author: a akr@uta.edu
Received:
12
May
2004
Revised:
1
August
2004
Published online:
28
September
2004
A class of highly symmetric silicon carbide fullerene-like cage nanoclusters with carbon atoms inside the Si20 cage and with high stability are presented. The Generalized Gradient Approximation of Density Functional Theory (GGA-DFT) is used to study the electronic and geometric structure properties of these structures and full geometry optimizations are performed with an all electron 6-311G** basis set. The stability of the clusters is found to depend on the geometrical arrangements of the carbon atoms inside the clusters and the partly ionic nature of the bonding. Possibilities of extending these structures into a larger class of nanostructures are discussed.
PACS: 73.22.-f – Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2004
