Stability of lutetium microclusters: Molecular-dynamics simulations

Structural stability and energetics of lutetium microclusters ${\mathrm{Lu}}_{n}(n=3\ensuremath{-}147)$ have been investigated by molecular-dynamics simulations. An empirical model potential energy function has been parametrized for the lutetium element by using the dimer interaction potential energy profile of ${\mathrm{Lu}}_{2}$, which is calculated by the relativistic density functional method. Stable structures of the microclusters for $n=3\ensuremath{-}13$ have been determined by a molecular-dynamics simulation. It has been found that lutetium microclusters prefer to form three-dimensional compact structures. Molecular-dynamics simulations have also been performed for spherical lutetium clusters generated from hcp crystal structure with sizes $n=33\ensuremath{-}147$.