  We present a computational study for the equilibrium shape of gold
nanoparticles. By linking extensive quantum-mechanical calculations, based on
Density-Functional Theory (DFT) to Wulff construction, we predict equilibrium
shapes that are in good agreement with experimental observa- tions. We discuss
the effect of the interactions between a nanoparticle and the encapsulating
material on the equilibrium shape. As an example, we calculate adsorption of CO
on several different Au(hkl) and use the results to explain the experimentally
observed shape change of Au nanoparticles.
