Abstract:Ab initio restricted Hartree-Fock method within the framework of large unit cell formalism is used to investigate the electronic structure of the core and oxid ized surface of AlAs nanocrystals. Large unit cells of 8, 16, 54, 64 and 128 atoms are used in the present analysis. Calcu lations are performed utilizing the Gaussian (03) software. The investigated properties include the cohesive energy, energy gap, valence bandwidth, conduction bandwidth and the density of states of the energy levels. Interesting r… Show more
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