2014/12/22 by David Holec, Phillip Dumitraschkewitz, Holec, D. +5
Earth and Planetary Sciences · Engineering · Materials Science · #Catalytic Processes in Materials Science #FOS: Physical sciences #Laser-Ablation Synthesis of Nanoparticles #Materials Science (cond-mat.mtrl-sci) #nanoparticles nucleation surface interactions
paper · pdf · doi:10.48550/arxiv.1412.7195
openalex publication_date 2014/12/22 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Motivated by often contradictory literature reports on size dependence of surface energy of gold nanoparticles, we performed an atomistic study combining molecular dynamics and 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.