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• W4290802636 endingPage "14274" @default.
• W4290802636 startingPage "14264" @default.
• W4290802636 abstract "Predictive control over the assembly of nanocrystals (NCs) into ordered, oriented superlattices (SLs) and a comprehensive theoretical framework consistent with experimental tuning parameters can be challenging to establish due to the subtle influence of many competing thermodynamic driving forces at molecular length scales. For ∼4–8 nm diameter PbS NCs in particular, orientationally ordered SLs typically crystallize along the Bain path from a body-centered cubic (BCC) to a face-centered cubic (FCC) pathway through body-centered tetragonal (BCT) intermediates, depending on characteristics of the surface-capping ligands: ligand coverage, free ligand fraction, and ligand-shell solvation. Here, we parameterize a patchy particle representation of PbS NCs for large-scale Brownian dynamics (BD) simulations. Key parameters defining the strength of attractive and repulsive forces are determined by comparison of the simulated solution structure to that measured by small-angle neutron scattering (SANS) for oleate-capped PbS NCs. The patchy particle self-assembly behavior is subsequently probed by using a sedimentation equilibrium methodology, which returns a complete equation of state with a single simulation and allows extraction of the SL parameters and NC orientations. We find that the interaction energies determined by using solution SANS are capable of parameterizing simulations that exactly match grazing-incidence small-angle X-ray scattering (GISAXS) measurements of experimentally realized PbS NC superlattices. As the size of an effective isotropic repulsive ligand core increases, the lattice transitions predictably along the uniaxial expansion pathway BCC → BCT → FCC with unit cell axes lengths that match experimental measurements. Weak attractions between (111)NC ligand patches, consistent with anisotropic ligand coverage on lead chalcogenide NCs, stabilize NC orientations in the SL. The nearest-neighbor spacing corresponds well with the repulsive core size. We map the phase diagram across typical NC core diameters and ligand lengths and present a predictive framework that agrees with the observed SLs. This study elucidates the salient features of PbS NC interactions stabilizing experimentally observed SLs and highlights the predictive power of patchy particle representations when benchmarked by complementary experimental data." @default.
• W4290802636 created "2022-08-12" @default.
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• W4290802636 date "2022-08-11" @default.
• W4290802636 modified "2023-10-02" @default.
• W4290802636 title "Prediction of PbS Nanocrystal Superlattice Structure with Large-Scale Patchy Particle Simulations" @default.
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• W4290802636 doi "https://doi.org/10.1021/acs.jpcc.2c03348" @default.
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