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From Sphere to Multipod: Thermally Induced Transitions of CdSe Nanocrystals Studied by Molecular Dynamics Simulations

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Process and Energy Laboratory, Delft University of Technology, Leeghwaterstraat 44, 2628 CA Delft, The Netherlands
Kavli Institute of Nanoscience, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft, The Netherlands
§ Department of Chemical Engineering, Delft University of Technology, Julianalaan 136, 2628 BL Delft, The Netherlands
Soft Condensed Matter, Debye Institute for Nanomaterials Science, Utrecht University, Princetonplein 5, 3584 CC Utrecht, The Netherlands
Cite this: J. Am. Chem. Soc. 2013, 135, 15, 5869–5876
Publication Date (Web):March 25, 2013
Copyright © 2013 American Chemical Society

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    Molecular dynamics (MD) simulations are used to show that a spherical zinc blende (ZB) nanocrystal (NC) can transform into a tetrapod or an octapod as a result of heating, by a local zincblende-to-wurtzite phase transformation taking place in the NC. The partial sphere-to-tetrapod or sphere-to-octapod transition occurs within simulation times of 30 ns and depends on both temperature and NC size. Surprisingly, the wurtzite (WZ) subdomains are not formed through a slip mechanism but are mediated by the formation of highly mobile Cd vacancies on the ZB{111} Cd atomic planes. The total potential energy of a tetrapod is found to be lower than that of a ZB sphere at the same numbers of atoms. The simulation results are in good agreement with experimental high-resolution transmission electron microscopy (HR-TEM) data obtained on heated colloidal CdSe NCs.

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    MD simulations of the temperature-dependent lattice parameters of WZ and ZB bulk CdSe, LS simulations of CdSe low-index surface energies, details of MD simulation settings, results of MD simulations for a WZ spherical CdSe NC, a brief description of local bond order parameters, experimental synthesis details of CdSe NCs, and two Supporting Movies (M1 and M2). This material is available free of charge via the Internet at

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