Stability of lutetium microclusters: Molecular-dynamics simulations

Structural stability and energetics of lutetium microclusters Lu-n(n = 3 - 147) have been investigated by molecular-dynamics simulations. An empirical model potential energy function has been parametrized for the lutetium ele ment by using the dimer interaction potential energy profile of Lu-2, which is calculated by the relativistic density functional method. Stable struct ures of the microclusters for n = 3 - 13 have been determined by a molecula r-dynamics simulation. It has been found that lutetium microclusters prefer to form three-dimensional compact structures, Molecular-dynamics simulatio ns have also been performed for spherical lutetium clusters generated from hcp crystal structure with sizes n = 33 - 147. [S1050-2947(99)08405-5].