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J Nanopart Res. 2010. Vol. 12. P.3003–3018
Simulation of silicon nanoparticles stabilized by hydrogen
at high temperatures
Alexander Y. Galashev
Abstract. The
stability of different silicon nanoparticles are investigated at a high
temperature. The temperature dependence of the physicochemical properties of
60- and 73-atom silicon nanoparticles are investigated using the molecular
dynamics method. The 73-atom particles have a crystal structure, a random
atomic packing, and a packing formed by inserting a 13-atom icosahedron into a
60-atom fullerene. They are surrounded by a ‘‘coat’’ from 60 atoms of hydrogen.
The nanoassembled particle at the presence of a hydrogen ‘‘coat’’ has the most
stable number (close to four) of Si–Si bonds per atom. The structure and
kinetic properties of a hollow single-layer fullerene-structured Si60
cluster are considered in the temperature range 10 K ≤ T ≤ 1760 K. Five series of calculations are
conducted, with a simulation of several media inside and outside the Si60
cluster, specifically, the vacuum and interior spaces filled with 30 and 60
hydrogen atoms with and without the exterior hydrogen environment of 60 atoms.
Fullerene surrounded by a hydrogen ‘‘coat’’ and containing 60 hydrogen atoms in
the interior space has a higher stability. Such cluster has smaller
self-diffusion coefficients at high temperatures. The fullerene stabilized with
hydrogen is stable to the formation of linear atomic chains up to the
temperatures 270-280 K.
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