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- W2604725539 abstract "Classical thermodynamics allows predicting various material properties provided that reliable inputs are available. Regarding nanoparticles, one of the crucial characteristics turns out to be the surface energy, γ, which sensitively depends on the surface-induced excess of its total energy, ΔEtot, and the surface area of a nanoparticle in question. Using an example of Au55 we demonstrate that an error in ΔEtot stemming from imperfections of the atomistic model leads to an order of magnitude smaller inaccuracies in predicting γ than what is caused by the uncertainties in the definition and evaluation of the surface area. We propose that an estimation of the surface area based purely on atomic positions is inadequate, and instead the surface area should be related to a spatial extend of a corresponding electronic cloud and the nanoparticle mass density, in particular for nanometer-sized particles." @default.
- W2604725539 created "2017-04-14" @default.
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- W2604725539 date "2017-06-01" @default.
- W2604725539 modified "2023-09-30" @default.
- W2604725539 title "Structure and surface energy of Au 55 nanoparticles: An ab initio study" @default.
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- W2604725539 doi "https://doi.org/10.1016/j.commatsci.2017.03.038" @default.
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