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Author Liu, X. P. ♦ Ni, Y. ♦ He, L. H.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ CRYSTALS ♦ ELASTICITY ♦ GOLD ♦ LIGANDS ♦ MOLECULAR DYNAMICS METHOD ♦ NANOSTRUCTURES ♦ PRESSURE RANGE GIGA PA ♦ PRESSURE RANGE MEGA PA ♦ SHEAR
Abstract Atomistic molecular dynamics simulations are performed to study the elastic properties of alkylthiol-functionalized gold supracrystals. The predicted Young’s and shear moduli are around 1 GPa and 100 MPa, respectively. We show that, with increasing NC size, the Young’s modulus decreases while the shear modulus essentially remains invariant; with increasing ligand length, the Young’s modulus increases but the shear modulus decreases. Moreover, significant increase in the Young’s modulus is seen when the polycrystalline NCs are replaced by single-crystal ones of the same size. All these are in reasonable agreement with available experiments. We attribute the mechanisms to the interaction between capping ligands as well as its variations caused by the change in ligand length and NC geometry. The results may deepen our understanding of elastic properties of the supracrystals and their influential factors.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-04-14
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 144
Issue Number 14


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