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Report No.

Structure and electronic properties of Si/SiO$$_{2}$$ clusters, nanoparticles and nanowires

Avramov, P.; Kuzubov, A. A.*; Fedorov, A. A.*; Tomilin, F. N.*; Sorokin, P. B.*

The small Si$$_{m}$$O$$_{n}$$ clusters are the precursors of the Si/SiO$$_{2}$$ objects and play a key role in their synthesis. The reaction paths for formation and isomerization of a set of silica Si$$_{m}$$O$$_{n}$$ (m=2, 3, n=1-5) nanoclusters have been investigated using second order pertubation theory (MP2) with the 6-31G(d) basis set. Although transition states have been located for many isomerization reactions, only for Si$$_{3}$$O$$_{3}$$ and Si$$_{3}$$O$$_{4}$$ some transition states have been found for the formation of a cluster from the separated reactants. The electronic structure calculations of the Si and Si/SiO$$_{2}$$ quantum dots and nanowires have been performed using the DFT B3LYP/6-31G$$^{*}$$ and PBC LDA PP PW approximations. The polycrystalline nature of the Si nanowires and Si quantum dots leads to the metallic state of all species. The oxidized SiO$$_{2}$$ surface leads to stabilization of the atomic structure of all Si/SiO$$_{2}$$ nanowires and to the opening of the semiconductor gap ($$sim$$1.4eV) in the TDOS. The top of the valence band and the bottom of the conductivity band of the Si/SiO$$_{2}$$ nanoobjects are formed manly by Si p-states.



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