Publication Date

7-20-2018

Department

Ames Laboratory; Materials Science and Engineering; Physics and Astronomy

Campus Units

Materials Science and Engineering, Physics and Astronomy, Ames Laboratory

OSTI ID+

1461037

Report Number

IS-J 9722

DOI

10.1063/1.5039495

Journal Title

Journal of Chemical Physics

Volume Number

149

Issue Number

3

First Page

034109

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.

DOE Contract Number(s)

AC02-07CH11358

Language

en

Publisher

Iowa State University Digital Repository, Ames IA (United States)

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