A density functional theoretic study of novel silicon-carbon
fullerene-like nanostructures: Si40C20,
Si60C20, Si36C24,
and Si60C24 |
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Authors: | A Srinivasan M N Huda A K Ray |
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Institution: | (1) Department of Physics, The University of Texas at Arlington, P.O. Box 19059, Arlington, Texas 76019, USA |
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Abstract: | Fullerene-like silicon nanostructures with twenty and twenty-four carbon
atoms on the surface of the Si60 cage by substitution, as well as
inside the cage at various orientations have been studied within the
generalized gradient approximation to density functional theory. Full
geometry optimizations have been performed without any symmetry constraints
using the Gaussian 03 suite of programs and the LANL2DZ basis set. Thus, for the
silicon atom, the Hay-Wadt pseudopotential with the associated basis set is
used for the core electrons and the valence electrons, respectively. For the
carbon atom, the Dunning/Huzinaga double zeta basis set is employed.
Electronic and geometric properties of these nanostructures are presented
and discussed in detail. Optimized silicon-carbon fullerene like
nanostructures are found to have increased stability compared to the bare
Si60 cage and the stability depends on the number and the orientation
of carbon atoms, as well as on the nature of silicon-carbon and
carbon-carbon bonding. |
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Keywords: | 73 22 -f Electronic structure of nanoscale materials: clusters nanoparticles nanotubes and nanocrystals |
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