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in Nanocrystal Self-Assembly

Title in Nanocrystal Self-Assembly
Publication TypeJournal Article
Year of Publication2017
AuthorsWaltmann, C, Horst, N, Travesset, A
JournalAcs Nano
Date Published11
Type of ArticleArticle
ISBN Number1936-0851
Accession NumberWOS:000416878100072
Keywordsbinary nanoparticle superlattices, chemistry, crystal-structures, crystallization, gold, graphics processing units, Materials Science, molecular-dynamics, monolayer, nanocrystal, nanocrystallites, self-assembly, simulations, skyrmions, superlattices, systems, Technology - Other Topics, Thermodynamics, vortices

We present a detailed analysis of the interaction between two nanocrystals capped with ligands consisting of hydrocarbon chains by united atom molecular dynamics simulations. We show that the bonding of two nanocrystals is characterized by ligand textures in the form of vortices. These results are generalized to nanocrystals of different types (differing core and ligand sizes) where the structure of the vortices depends on the softness asymmetry. We provide rigorous calculations for the binding free energy, show that these energies are independent of the chemical composition of the cores, and derive analytical formulas for the equilibrium separation. We discuss the implications of our results for the self-assembly of single-component and binary nanoparticle superlattices. Overall, our results show that the structure of the ligands completely determines the bonding of nanocrystals, fully supporting the predictions of the recently proposed Orbifold topological model.

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