Capping Ligand Vortices as "Atomic Orbitals" in Nanocrystal Self-Assembly

ACS Nano
Curt WaltmannAlex Travesset

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 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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Citations

Nov 14, 2019·Soft Matter·Nathan HorstAlex Travesset
Oct 8, 2019·Nanoscale·Tommy Waltmannn, Alex Travesset
Oct 24, 2019·Physical Review. E·William ZygmuntSharon C Glotzer
Jan 21, 2019·The Journal of Chemical Physics·Xuepeng LiuHua Zhai
Aug 4, 2019·Proceedings of the National Academy of Sciences of the United States of America·Eric S HarperSharon C Glotzer
Dec 11, 2019·Soft Matter·Peter YatsyshinPanagiotis E Theodorakis
Feb 1, 2018·Proceedings of the National Academy of Sciences of the United States of America·Rose K CersonskySharon C Glotzer
Dec 3, 2020·The Journal of Chemical Physics·Matthew Pham, Alex Travesset
Jan 23, 2021·The Journal of Chemical Physics·Xun Zha, Alex Travesset
Jun 16, 2018·Journal of the American Chemical Society·Tommy WaltmannAlex Travesset
Mar 15, 2019·Journal of the American Chemical Society·Igor CoropceanuDmitri V Talapin
Oct 10, 2018·Langmuir : the ACS Journal of Surfaces and Colloids·Debora MonegoTobias Kraus
Jun 18, 2020·ACS Applied Materials & Interfaces·Biplab K PatraErik C Garnett
Sep 3, 2021·Nanoscale·Leandro Missoni, Mario Tagliazucchi

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