Computational modelling of nanoalloys

Abstract

The physical and chemical properties of nanoparticles are completely different from those of crystalline bulk solids, strongly varying as a function of size, shape, chemical ordering and composition [1]. We now know that the bonding in a small metal or semiconductor cluster is different from that in the bulk. An atom at the surface of a large portion of material is different from the atom of the same element inside that portion. Additionally, an atom at the smooth surface of a sizable single crystal is different from an atom at the surface of a small cluster of the same element. Moreover, the properties of a surface atom of a small metal cluster depend on the type of support on which it is deposited or whether the cluster is doped with one or a few atoms of a different element [2].