Size- and shape-dependent energetics of transition-metal nanocrystals

First-principles calculations have been carried out to obtain the size- and shape-dependent energetics of the nanocrystals made of transition-metal elements Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au. A structural parameter characterizing the nanocrystal size and shape has been devised, which is a combination of variables such as the total and surface number of atoms. With the aid of the latter, structure–property relationships have been formulated, interlinking the (first-principles) energetics to (atomistic) structure.