44 research outputs found
Metastability in pressure-induced structural transformations of CdSe/ZnS core/shell nanocrystals
The kinetics and thermodynamics of structural transformations under pressure
depend strongly on particle size due to the influence of surface free energy.
By suitable design of surface structure, composition, and passivation it is
possible, in principle, to prepare nanocrystals in structures inaccessible to
bulk materials. However, few realizations of such extreme size-dependent
behavior exist. Here we show with molecular dynamics computer simulation that
in a model of CdSe/ZnS core/shell nanocrystals the core high pressure structure
can be made metastable under ambient conditions by tuning the thickness of the
shell. In nanocrystals with thick shells, we furthermore observe a wurtzite to
NiAs transformation, which does not occur in the pure bulk materials. These
phenomena are linked to a fundamental change in the atomistic transformation
mechanism from heterogenous nucleation at the surface to homogenous nucleation
in the crystal core. Our results suggest a new route towards expanding the
range of available nanoscale materials