caa a22 4500 46792287X CHVBK 20180406152921.0 cr unu---uuuuu 170328e20060101xx s 000 0 eng 10.1134/S1087659606010135 doi (NATIONALLICENCE)springer-10.1134/S1087659606010135 Simulation of noncrystalline silicon nanoparticles: A computer experiment [Elektronische Daten] [A. Galashev, V. Polukhin, I. Izmodenov, O. Rakhmanova] The physical properties of vitreous and amorphous silicon nanoparticles containing 300, 400, and 500 atoms are investigated by the molecular dynamics method. For a limited number of degrees of freedom, the internal energy of the amorphous phase is often less than the internal energy of the vitreous phase. The structure of the central region of silicon nanoparticles is studied in detail by constructing Voronoi polyhedra, which make it possible to determine the mean length of bonds and their number. The differences between the structures of nanoparticles in the amorphous and vitreous states are determined by the differences in the distribution of angles between Si-Si bonds and the distribution of bond lengths. Local arrangements of atoms in vitreous silicon nanoparticles are characterized by larger variations in the interatomic distances. The self-diffusion coefficients determined from mean-square atomic displacements are smaller for amorphous nanoparticles due to dominant diffusion over dangling Si-Si bonds. Pleiades Publishing, Inc., 2006 Galashev A. Institute of Thermal Physics, Ural Division, Russian Academy of Sciences, ul. Amundsena 106, GSP-828, 620219, Yekaterinburg, Russia aut Polukhin V. Institute of Metallurgy, Ural Division, Russian Academy of Sciences, ul. Amundsena 101, GSP-828, 620219, Yekaterinburg, Russia aut Izmodenov I. Institute of Industrial Ecology, Ural Division, Russian Academy of Sciences, ul. S. Kovalevskoi 20a, GSP-594, 620219, Yekaterinburg, Russia aut Rakhmanova O. Institute of Industrial Ecology, Ural Division, Russian Academy of Sciences, ul. S. Kovalevskoi 20a, GSP-594, 620219, Yekaterinburg, Russia aut Glass Physics and Chemistry Nauka/Interperiodica 32/1(2006-01-01), 99-105 1087-6596 32:1<99 2006 32 10720 https://doi.org/10.1134/S1087659606010135 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1134/S1087659606010135 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Galashev A. Institute of Thermal Physics, Ural Division, Russian Academy of Sciences, ul. Amundsena 106, GSP-828, 620219, Yekaterinburg, Russia aut NATIONALLICENCE 700 1- Polukhin V. Institute of Metallurgy, Ural Division, Russian Academy of Sciences, ul. Amundsena 101, GSP-828, 620219, Yekaterinburg, Russia aut NATIONALLICENCE 700 1- Izmodenov I. Institute of Industrial Ecology, Ural Division, Russian Academy of Sciences, ul. S. Kovalevskoi 20a, GSP-594, 620219, Yekaterinburg, Russia aut NATIONALLICENCE 700 1- Rakhmanova O. Institute of Industrial Ecology, Ural Division, Russian Academy of Sciences, ul. S. Kovalevskoi 20a, GSP-594, 620219, Yekaterinburg, Russia aut NATIONALLICENCE 773 0- Glass Physics and Chemistry Nauka/Interperiodica 32/1(2006-01-01), 99-105 1087-6596 32:1<99 2006 32 10720 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer