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Computer simulation of formation and decomposition of Au13 nanoparticles

Stishenko, P. and Svalova, A. 2017. Computer simulation of formation and decomposition of Au13 nanoparticles. Presented at: 2017 International Scientific Conference on Oil and Gas Engineering (OGE), Omsk, Russian Federation, 24-28 April 2017. American Institute of Physics, 020002. 10.1063/1.4998822

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Abstract

To study the Ostwald ripening process of Au13 nanoparticles a two-scale model is constructed: analytical approximation of average nanoparticle energy as function of nanoparticle size and structural motive, and the Monte Carlo model of 1000 particles ensemble. Simulation results show different behavior of particles of different structural motives. The change of the distributions of atom coordination numbers during the Ostwald ripening process was observed. The nanoparticles of the equal size and shape with the face-centered cubic structure of the largest sizes appeared to be the most stable.

Item Type: Conference or Workshop Item (Paper)
Date Type: Published Online
Status: Published
Schools: Chemistry
Publisher: American Institute of Physics
ISSN: 0094-243X
Last Modified: 04 Oct 2021 14:30
URI: https://orca.cardiff.ac.uk/id/eprint/143476

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