Zirconium microclusters: molecular-dynamics simulations and density functional calculations

Structural stability and energetics of zirconium microclusters Zrn (n=3–13) have been investigated by molecular-dynamics simulations and density functional calculations. A semi-empirical modelpotential energy function has been parametrized for the zirconium element by using the dimer interaction potential energy profile of Zr2, which is calculated by the relativistic density functional method. Stable structures of the microclusters for n=3–13 have been determined by a molecular-dynamics simulation. Relativistic density functional calculations have been performed for n=3–7. It has been found that zirconium microclusters prefer to form three-dimensional compact structures.