Influence of the special features of atomic structure of Si24 and MeSi24 (Me = Na or K) nanoparticles on their electron properties

The influence of atomic structure of silicon nanoparticles on the distribution of total and partial state densities in the valence and conductivity bands as well as on the valence band and gap widths is analyzed based on the calculated geometrical and electron structure of the Si ₂₄ and MeSi ₂₄ (Me = Na or K) clusters. Semi-empirical AM1 and PM3 methods are used for calculations. The adequacy of calculations is confirmed by their comparison with the available experimental data. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 2, pp. 46–51, February, 2006.