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Potential of mean force for two nanocrystals: Core geometry and size, hydrocarbon unsaturation, and universality with respect to the force field

TitlePotential of mean force for two nanocrystals: Core geometry and size, hydrocarbon unsaturation, and universality with respect to the force field
Publication TypeJournal Article
Year of Publication2018
AuthorsWaltmann, C, Horst, N, Travesset, A
JournalJournal of Chemical Physics
Volume149
Pagination034109
Date Published07
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000439428400015
Keywordsassemblies, binary nanoparticle superlattices, chemistry, crystal-structures, crystallization, gold, graphics processing units, molecular-dynamics, monolayer, nanocrystallites, physics, systems, Thermodynamics
Abstract

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 analyze large cores (up to 10 nm in diameter) and ligands with unsaturated carbon bonds (oleic acid) and we investigate the accuracy of the computed potential of mean force by comparing different force fields. We also analyze the vortices that determine the bonding, including the case of asymmetric nanocrystals, and discuss effects related to the intrinsic anisotropy of the core. Overall our results are in agreement with the predictions of the recently proposed orbifold topological model. Published by AIP Publishing.

DOI10.1063/1.5039495
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Bioinspired Materials

Alternate JournalJ. Chem. Phys.