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Title: Capping Ligand Vortices as “Atomic Orbitals” in Nanocrystal Self-Assembly

In this work, 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.
Authors:
 [1] ;  [1] ;  [2]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States). Department of Materials Science and Engineering
  2. Ames Lab. and Iowa State Univ., Ames, IA (United States). Department of Physics and Astronomy and Department of Materials Science and Engineering
Publication Date:
Report Number(s):
IS-J-9534
Journal ID: ISSN 1936-0851; TRN: US1801034
Grant/Contract Number:
AC02-07CH11358; PHY-1607611; DMR-1606336
Type:
Accepted Manuscript
Journal Name:
ACS Nano
Additional Journal Information:
Journal Volume: 11; Journal Issue: 11; Journal ID: ISSN 1936-0851
Publisher:
American Chemical Society (ACS)
Research Org:
Ames Lab., Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 77 NANOSCIENCE AND NANOTECHNOLOGY; nanocrystal; self-assembly; skyrmions; superlattices; thermodynamics; vortices
OSTI Identifier:
1417346

Waltmann, Curt, Horst, Nathan, and Travesset, Alex. Capping Ligand Vortices as “Atomic Orbitals” in Nanocrystal Self-Assembly. United States: N. p., Web. doi:10.1021/acsnano.7b05694.
Waltmann, Curt, Horst, Nathan, & Travesset, Alex. Capping Ligand Vortices as “Atomic Orbitals” in Nanocrystal Self-Assembly. United States. doi:10.1021/acsnano.7b05694.
Waltmann, Curt, Horst, Nathan, and Travesset, Alex. 2017. "Capping Ligand Vortices as “Atomic Orbitals” in Nanocrystal Self-Assembly". United States. doi:10.1021/acsnano.7b05694. https://www.osti.gov/servlets/purl/1417346.
@article{osti_1417346,
title = {Capping Ligand Vortices as “Atomic Orbitals” in Nanocrystal Self-Assembly},
author = {Waltmann, Curt and Horst, Nathan and Travesset, Alex},
abstractNote = {In this work, 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.},
doi = {10.1021/acsnano.7b05694},
journal = {ACS Nano},
number = 11,
volume = 11,
place = {United States},
year = {2017},
month = {10}
}