Silicon-carbon fullerenelike nanostructures: An ab initio study on the stability of Si{sub 60}C{sub 2n} (n=1, 2) clusters
- P. O. Box 19059, Department of Physics, University of Texas at Arlington, Arlington, Texas 76019 (United States)
Fullerenelike nanostructures of silicon with two and four carbon atoms substituted on the surface of Si{sub 60} cages, as well as inside the cage at various symmetry 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 Los Alamos National Laboratory 2 double-{zeta} basis set. For the silicon atom, the Hay-Wadt pseudopotential with the associated basis set are 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 the nanostructures are presented and discussed in detail. It was found that optimized silicon-carbon fullerenelike cages have increased stability compared to the bare Si{sub 60} cage and the stability depends on the number and orientation of carbon atoms, as well as on the nature of bonding between silicon and carbon atoms.
- OSTI ID:
- 20786325
- Journal Information:
- Physical Review. A, Vol. 72, Issue 6; Other Information: DOI: 10.1103/PhysRevA.72.063201; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
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