Figure 5: Statistical analysis of different Pb jumps in the Pb→Cd CE.
From: Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands
(a–c) Three different sites for a Pb ion in ZB–CdS: (a) a tetrahedrally coordinated interstitial site; (b) a tetrahedrally coordinated substitutional site; (c) an octahedrally coordinated interstitial site. The blue, red and white spheres are Pb, Cd and S, respectively. (d) Distribution of the coordination numbers of the jumping Pb ions after the jumps at the PbS/CdS interface and in the CdS shell region, based on an analysis of about 10,000 Pb jumps identified from five independent 200-ns MD simulations.
