Title: Investigation of the stability and charge states of vacancy in clusters Si₂₉ and Si₃₈
Author(s):

	A. B. Normurodov (Institute of nuclear physics, 1 Xuroson Str., 100214, Tashkent, Uzbekistan),
	A. P. Mukhtarov (Institute of nuclear physics, 1 Xuroson Str., 100214, Tashkent, Uzbekistan),
	F. T. Umarova (Institute of nuclear physics, 1 Xuroson Str., 100214, Tashkent, Uzbekistan),
	M. Yu. Tashmetov (Institute of nuclear physics, 1 Xuroson Str., 100214, Tashkent, Uzbekistan),
	Sh. Makhkamov (Institute of nuclear physics, 1 Xuroson Str., 100214, Tashkent, Uzbekistan),
	N. T. Sulaymonov (Institute of nuclear physics, 1 Xuroson Str., 100214, Tashkent, Uzbekistan)

Stability and charge states of vacancy in Si₂₉ and Si₃₈ clusters have been calculated by non-conventional tight-binding method and molecular dynamics. Based on the theoretical calculations, it was shown that the vacancy in pure dimerized clusters is unstable, while in hydrogenated Si₂₉H₂₄ and Si₃₈H₃₀ clusters it is stable, but leads to a distortion of its central part with the transition of symmetry from Td to C_3v and a change in the forbidden gap. The charges of cluster atoms in the presence of a vacancy are distributed so that all silicon atoms acquire a stable negative charge, which occurs due to the outflow of electrons of the central atom to the neighboring spheres.

Key words: silicon nanoclusters, charge, vacancy, non-conventional tight-binding method, molecular dynamics

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