From sphere to multipod: Thermally induced transitions of CdSe nanocrystals studied by Molecular Dynamics Simulations

Z Fan, AO Yalcin, FD Tichelaar, HW Zandbergen, ECV Talgorn, AJ Houtepen, TJH Vlugt, MA van Huis

Research output: Contribution to journalArticleScientificpeer-review

18 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)5869-5876
Number of pages8
JournalJournal of the American Chemical Society
Volume135
Issue number15
DOIs
Publication statusPublished - 2013

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