Molecular dynamics simulations of silver nanoparticles of cubic and bipyramidal shape

Keywords: silver, nanoparticle, nanocube, nanobipyramide, fcc, sharp-edged, molecular dynamics simulation

Abstract

The crystalline structure, the perfect face-centered cubic (fcc) atom packing and macroscopic morphological stability of sharp-edged silver nanoparticles of cubic and bipyramidal shapes were compared against quasi-spherical nanoparticles by using classical molecular dynamics (MD) simulations. A series of silver nanocubes (AgNCs) and nanobipyramides (AgNBs) of different sizes varying from 44 up to 1156 atoms were considered. Our MD simulations revealed that starting from the preformed perfect crystalline structures the initial shape was preserved for cubic and bipyramidal nanoparticles composed of more than 256 atoms. Surprisingly, the rapid loss of the cubic-shape morphology and transformation into the non-fcc-structure were found for the smaller AgNCs composed of less than 172 atoms. No such loss of the preformed crystalline structure was noticed for bipyramidal and quasi-spherical nanoparticles. The analysis of the binding energy of the outermost Ag surface atoms suggests that the loss of the perfect cubic shape, rounding and smoothing of sharp edges and corners were driven by the tendency towards the increase in their coordination number.

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Citations

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Published
2017-12-27
Cited
How to Cite
Blazhynska, M. M., Kyrychenko, A. V., & Kalugin, O. N. (2017). Molecular dynamics simulations of silver nanoparticles of cubic and bipyramidal shape. Kharkiv University Bulletin. Chemical Series, (29), 22-30. https://doi.org/10.26565/2220-637X-2017-29-02