Predicting the shape and structure of face-centered cubic gold nanocrystals smaller than 3 nm

Although a number of computational studies have examined the relative stability of icosahedral and decahedral gold clusters from 1 and 3 nm iun size, few studies have focussed on the ariety of face-centred cubic (fcc) nanoparticles in this size regime. In most cases small fcc gold particles are assumed to adopt the truncated octahedral shape, but in light of the fact that the shape and structure of gold nanoparticles is known to vary, the relatives of fcc polyhedra may change with size. Presented here are the results of first-principles calculations investigating the preferred shape of gold particles less that 3 nm in size. Our results indicate that the equilibrium shape of fcc gold nanoparticles less than 1 nm is the cubotahedron, but this shape rapidly decomes energetically unstable with respect to the truncated octahedron, octahedron and truncated cube shapes as the size increases.