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Microscopic mechanism of nanocrystal formation from solution by cluster aggregation and coalescence
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View: Figures


Image of FIG. 1.
FIG. 1.

Contour map of ρ(n, t): ρ = 1 is in black, ρ = 2 is in cyan, ρ = 3 is in blue, and ρ > 3 is in red. The quantity n is the number of ions in the clusters and represents the cluster size. Ions are injected every 10 ns, starting with a concentration of ∼3 m up to a maximum of ∼7.4 m (∼17% oversaturation); concentrations after each injection are indicated on the time axis. Major events along the trajectory are labeled from I to X (see text). The nucleus emerges at t n ∼ 32 ns and grows irreversibly into a “poly”-nanocrystal in equilibrium with concentrated solution. The nanocrystal is composed of two conjoint crystallites separated by a grain boundary, as shown in the inset of the lower panel (the dots represent Na+ or Cl ions forming two interpenetrating fcc structure characteristic of a macroscopic NaCl crystal). The time scale changes for t > 60 ns.

Image of FIG. 2.
FIG. 2.

(a) Snapshots of the cluster buildup along the pathway leading to the formation of the first stable nucleus at t n ∼32 ns (i): frames (a)–(i) taken every ∼0.25 ns, (j) at ∼33 ns, (k) at ∼38 ns. Ions that end up forming the stable core of the nucleus are shown in red; all others ions, including those composing the amorphous phase on the nucleus’ surface, are shown in white; about a dozen monomers (fully dissociated ions) contribute to the formation of the nucleus but are not shown. (b) Low water-density maps along the nucleation pathway shown in (a). Arrows indicate the location of the emerging nucleus. The scale applies to (b) only.

Image of FIG. 3.
FIG. 3.

Particle's cohesive energy per ion pair, u, and parameter Ψ(t) = 〈Ψ i (t)〉 of the particle's compact core (inset) along the crystallization pathway. Calculations were performed every 0.2 ns (for t < 60 ns) and 1 ns (t > 60 ns). The particle was neutralized by randomly removing ions from the amorphous phase; the signal was smoothed by adjacent-data averaging.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Microscopic mechanism of nanocrystal formation from solution by cluster aggregation and coalescence