Mechanisms of the wurtzite to rocksalt transformation in CdSe nanocrystals

Michael Grünwald*, Eran Rabani, Christoph Dellago

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

We study the pressure-driven phase transition from the four-coordinate wurtzite to the six-coordinate rocksalt structure in CdSe nanocrystals with molecular dynamics computer simulations. With an ideal gas as the pressure medium, we apply hydrostatic pressure to spherical and faceted nanocrystals ranging in diameter from 25 to 62 Å. In spherical crystals, the main mechanism of the transformation involves the sliding of (100) planes, but depending on the specific surface structure we also observe a second mechanism proceeding through the flattening of (100) planes. In faceted crystals, the transition proceeds via a five-coordinated hexagonal structure, which is stabilized at intermediate pressures due to dominant surface energetics.

Original languageEnglish
Article number255701
JournalPhysical Review Letters
Volume96
Issue number25
DOIs
StatePublished - 2006

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