Molecular-Dynamics Simulations of Uranium Microclusters

Abstract

Structural stability and energetics of uranium microclusters, U n ( n =3–13, 27–137), have been investigated by molecular-dynamics simulations. An empirical model potential energy function has been parameterised for the uranium element by using the dimer interaction potential energy profile of U 2 , which is calculated by relativistic density functional method. Stable structures of the microclusters for n =3–13 have been determined by molecular–dynamics simulation. It has been found that uranium microclusters prefer to form three–dimensional compact structures. Molecular–dynamics simulations have also been performed for spherical uranium clusters with sizes n =27–137.