Influence of nanomorphology on the melting and catalytic properties of convex polyhedral nanoparticles

It is well known today that the melting temperature and the catalytic activation energy of nanoparticles are size-dependent. These properties are here analyzed in a size range between 4 and 100 nm, with a special attention to sizes below 20 nm. Nevertheless, their unique properties are determined not only by their size but also by their shape defined by the relative area of different surface facets. In this paper, the influence of crystal structure and shape of the nanoparticles on the melting and catalytic properties are theoretically investigated. The theory is developed for cubic crystal structures i.e., simple cubic, body centered cubic, and face centered cubic. The following shapes are then considered: tetrahedron, cube, octahedron, decahedron, dodecahedron, rhombic dodecahedron, truncated octahedron, cuboctahedron, and icosahedron. The predictions were compared with available experimental data and molecular dynamics simulation results coming from the literature and relatively good agreement was obtained for gold, silver, nickel, and platinum nanoparticles.