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Crystals 2017, 7(2), 54;

Atomistic Modelling of Si Nanoparticles Synthesis

CNR-IPCF, National Research Council—Institute of Chemical and Physical Processes, via G. Moruzzi 1, I-56124 Pisa, Italy
CNR-ICCOM, National Research Council—Institute of Chemistry of Organometallic Compounds, via G. Moruzzi 1, I-56124 Pisa, Italy
Author to whom correspondence should be addressed.
Academic Editor: Hiroki Nada
Received: 12 January 2017 / Revised: 5 February 2017 / Accepted: 8 February 2017 / Published: 13 February 2017
(This article belongs to the Special Issue Advances in Computer Simulation Studies on Crystal Growth)
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Silicon remains the most important material for electronic technology. Presently, some efforts are focused on the use of Si nanoparticles—not only for saving material, but also for improving the efficiency of optical and electronic devices, for instance, in the case of solar cells coated with a film of Si nanoparticles. The synthesis by a bottom-up approach based on condensation from low temperature plasma is a promising technique for the massive production of such nanoparticles, but the knowledge of the basic processes occurring at the atomistic level is still very limited. In this perspective, numerical simulations can provide fundamental information of the nucleation and growth mechanisms ruling the bottom-up formation of Si nanoclusters. We propose to model the low temperature plasma by classical molecular dynamics by using the reactive force field (ReaxFF) proposed by van Duin, which can properly describe bond forming and breaking. In our approach, first-principles quantum calculations are used on a set of small Si clusters in order to collect all the necessary energetic and structural information to optimize the parameters of the reactive force-field for the present application. We describe in detail the procedure used for the determination of the force field and the following molecular dynamics simulations of model systems of Si gas at temperatures in the range 2000–3000 K. The results of the dynamics provide valuable information on nucleation rate, nanoparticle size distribution, and growth rate that are the basic quantities for developing a following mesoscale model. View Full-Text
Keywords: Si nanoparticle; plasma synthesis; theoretical model; reactive force field; molecular dynamics Si nanoparticle; plasma synthesis; theoretical model; reactive force field; molecular dynamics

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Barcaro, G.; Monti, S.; Sementa, L.; Carravetta, V. Atomistic Modelling of Si Nanoparticles Synthesis. Crystals 2017, 7, 54.

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