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Computer Study of Physical Properties of Silicon Nanostructures
Computer Study of Physical Properties of Silicon Nanostructures

Semiconductors, 2007, Vol. 41, No. 2, pp. 190–196. © Pleiades Publishing, Ltd., 2007. Original Russian Text © A.E. Galashev, I.A. Izmodenov, A.N. Novruzov, O.A. Novruzova, 2007, published in Fizika i Tekhnika Poluprovodnikov, 2007, Vol. 41, No. 2, pp. 196–202.

A. E. Galashev, I. A. Izmodenov, A. N. Novruzov, and O. A. Novruzova

Abstract—The method of molecular dynamics is applied to the study of variations in the physical properties
of vitreous and amorphous silicon nanoparticles when heated from 300 to 1700 K. The nanoparticles consist of
300, 400, and 500 atoms. The energy and the average length of the Si–Si bond are calculated, and the average
number of bonds per atom is determined. Thermally induced strains tend to change the distribution of the excess
potential energy among the concentric layers in the nanoparticles. It is shown that, energetically, the most preferential layer is the middle spherical layer of the “warm” nanoparticle. The temperature behavior of the radial
and tangential components of the atomic mobility coefficient in the concentric layers is considered. It is established
that there is a liquid layer at the nanoparticle surface in the vicinity of the transition to melting. The vitrified Sin
nanoparticles are kinetically more stable than the similar-sized amorphous particles.

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Категория: 2007 | Добавил: watercluster (10.04.2009)
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