Strain-dependent elastic asymmetry of alkylthiol-coated gold superlattices: An atomistic molecular dynamics study

The elastic moduli of most materials in nature are commonly assumed to be identical (symmetric) under compressive and tensile loading. Here, we report an obviously asymmetric elastic property of alkylthiol-capped gold nanocrystal superlattices (NCSLs) in compression and tension computed from fully a...

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Veröffentlicht in:Journal of applied physics 2022-08, Vol.132 (7)
Hauptverfasser: Liu, Xuepeng, Xu, Kezhong, Ni, Yong, Lu, Pin, Wang, Gangfeng, He, Linghui
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Xu, Kezhong
Ni, Yong
Lu, Pin
Wang, Gangfeng
He, Linghui
description The elastic moduli of most materials in nature are commonly assumed to be identical (symmetric) under compressive and tensile loading. Here, we report an obviously asymmetric elastic property of alkylthiol-capped gold nanocrystal superlattices (NCSLs) in compression and tension computed from fully atomistic molecular dynamics simulations. Elastic asymmetry exhibits a clear trend of increasing with the increasing strain, and we attribute the strain-dependent elastic asymmetry to the variations of interaction between flexible ligand molecules during elastic deformations. In compression, ligand molecules sterically interact more with each other to continuously stiffen the NCSL, while in tension, they interact less and cause less stiffness. Unlike hybrid molecular materials, we find that the terminal groups of ligand molecules in the superstructure play only a minor role in determining the elastic asymmetry of gold NCSLs. In addition, the elastic asymmetry is observed to be essentially independent of ligand length and core size. These findings are expected to deepen our understanding of underlying asymmetric elastic properties of NCSL materials and may find technological applications in device technologies.
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subjects Asymmetry
Elastic deformation
Elastic properties
Gold
Ligands
Modulus of elasticity
Molecular dynamics
Nanocrystals
Stiffness
Strain
Superlattices
Superstructures
title Strain-dependent elastic asymmetry of alkylthiol-coated gold superlattices: An atomistic molecular dynamics study
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