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- W1669919705 abstract "Motivated by often contradictory literature reports on size dependence of surface energy of gold nanoparticles, we performed an atomistic study combining molecular dynamics and textit{ab initio} calculations. We show that in the case of Au nanocubes, their surface energy converges to a value for $(0,0,1)$ facets of bulk crystals. A fast convergence to a single valued surface energy is predicted also for nanosheres. In this case, however, the value of the surface energy is larger than that of any low-index surface facet of bulk Au crystal. This fact can be explained by the complex structure of the surface with an extensive number of broken bonds due to edge and corner atoms. A similar trend was obtained also for the case of cuboctahedron-shaped nanoobjects. As the exact surface area of the nanoparticles is an ill-defined quantity, we introduced the surface-induced excess energy and discussed this quantity as a function of (i) number of atoms forming the nanoobject or (ii) the nanoobject characteristic size. In case (i), a universal power-law behaviour was obtained independent of the nanoparticle shape. Importantly, we show that the size-dependence of the surface is hugely reduced is the surface area correction due to the extend of electronic cloud is considered, a phenomenon specifically important for small nanoparticles." @default.
- W1669919705 created "2016-06-24" @default.
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- W1669919705 date "2014-12-22" @default.
- W1669919705 modified "2023-09-27" @default.
- W1669919705 title "Size-dependent surface energies of Au nanoparticles" @default.
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- W1669919705 doi "https://doi.org/10.48550/arxiv.1412.7195" @default.
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