Nano Archive

Simulation of silicon nanoparticles stabilized by hydrogen at high temperatures

Galashev, Alexander Y. (2010) Simulation of silicon nanoparticles stabilized by hydrogen at high temperatures. Journal of Nanoparticle Research, 12 (8). pp. 3003-3018.

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The stability of different silicon nanopar- ticles are investigated at a high temperature. The temperature dependence of the physicochemical prop- erties 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 hollowsingle-layer fullerene-structured Si60 cluster are considered in the temperature range 10 K B T B 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 coef- ficients at high temperatures. The fullerene stabilized with hydrogen is stable to the formation of linear atomic chains up to the temperatures 270-280 K.

Item Type:Article
Subjects:Material Science > Nanochemistry
ID Code:9922
Deposited By:CSMNT
Deposited On:14 Jan 2011 07:02
Last Modified:14 Jan 2011 07:02

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