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

Journal article (2013)

Authors

Z. Fan Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
A.O. Yalcin QN/High Resolution Electron Microscopy
F.D. Tichelaar QN/High Resolution Electron Microscopy
H.W. Zandbergen QN/High Resolution Electron Microscopy
ECV Talgorn ChemE/Opto-electronic Materials - AS
AJ Houtepen External organisation
T.J.H. Vlugt Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
M.A. van Huis QN/High Resolution Electron Microscopy
Research Group
Engineering Thermodynamics (Mechanical, Maritime and Materials Engineering) (TU Delft)
More Info
expand_more

Published Date

2013

Language

English

Reuse Rights

Other than for strictly personal use, it is not permitted to download, forward or distribute the text or part of it, without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license such as Creative Commons.

Faculty

Mechanical, Maritime and Materials Engineering

Department

Process and Energy

Research Group

Engineering Thermodynamics

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.