期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 135, 期 15, 页码 5869-5876出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja401406q
关键词
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资金
- Stichting Nationale Computerfaciliteiten (National Computing Facilities Foundation, NCF)
- NWO
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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