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Electronic structure of saturated zinc-blende-structure spherical clusters (Formula presented) have been calculated using a nearest-neighbor empirical tight-binding (TB) Hamiltonian. The parameters were fitted in order to produce accurately the valence and the lowest conduction bands of bulk SiC. The TB model involves five basis orbitals per Si- or C-site: s, (Formula presented) and (Formula presented) The various on-site and hopping parameters (13 for zinc-blende structure) are tabulated [P. Vogel et. al J. Phys. Chem. Solids 44, 365 (1983)].
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the present calculations we choose instead to mimic the dangling-bond saturation by adding at the relevant zincblende sites fictitious C or Si atoms (for Si and C atoms at the surface, respectively), in such a way as to form only Si-C bonds. The additional on-site and hopping parameters are, therefore, the same as those describing the bare clusters (Formula presented) These fictitious C and Si atoms (hydrogenoid atoms labeled (Formula presented) and (Formula presented) respectively), correspond to these atoms having, respectively, (Formula presented) and (Formula presented) electrons, other (Formula presented) and (Formula presented) valence electrons being omitted. The three cluster sizes labeled (Formula presented) and (Formula presented) correspond to the complete formula (Formula presented) and (Formula presented) respectively
-
The saturation effects on the electronic density of states (e-DOS) are assumed to be well simulated by adding fictitious atoms bearing only one electron (and a single s-basis orbital) at the termination of each dangling bond. In works devoted to (Formula presented) clusters, hydrogen atoms are usually added, and a rough parametrization of the TB parameters related to the Si-H bond are introduced [S. Y. Yen and J. D. Dow, Phys. Rev. B 45, 6492 (1992)]. In the present calculations we choose instead to mimic the dangling-bond saturation by adding at the relevant zincblende sites fictitious C or Si atoms (for Si and C atoms at the surface, respectively), in such a way as to form only Si-C bonds. The additional on-site and hopping parameters are, therefore, the same as those describing the bare clusters (Formula presented) These fictitious C and Si atoms (hydrogenoid atoms labeled (Formula presented) and (Formula presented) respectively), correspond to these atoms having, respectively, (Formula presented) and (Formula presented) electrons, other (Formula presented) and (Formula presented) valence electrons being omitted. The three cluster sizes labeled (Formula presented) and (Formula presented) correspond to the complete formula (Formula presented) and (Formula presented) respectively.
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