Clustering behaviour in bimetallic clusters: a density functional theory based molecular dynamics study

The clustering behaviour of constituent atoms in bimetallic clusters (A4B4) is investigated for a variety of elements, using a density functional theory based molecular dynamics approach. The ground state geometry of these clusters is found to be a tetracapped tetrahedron where one type of atom forms the inner tetrahedron which is capped by the other type of atom. The interatomic separations and the binding energy for these clusters have been calculated. The atomic radius and number of valence electrons are important parameters for deciding the distribution of two types of element in these clusters. The element with higher dimer dissociation energy forms the inner tetrahedron.