Abstract
We present results of density-functional calculations of structural and electronic properties of naked, stoichiometric zinc-blende-, wurtzite-, and rocksalt-derived CdSe clusters as a function of size of the cluster and of nonstoichiometric CdSe clusters with zinc-blende-derived structure. We have optimized the structure whereby our initial structures were taken as spherical parts of the crystals. The calculations were performed by using a parametrized linear combination of atomic orbitals--density-functional theory--local-density approximation scheme. Our results include the radial distribution of atoms and of Mulliken populations, the electronic energy levels, the band gap, and the stability as a function of size and composition.
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