Molecular-Dynamics Simulations of Uranium Microclusters

抄録

Structural stability and energetics of uranium microclusters, U_n (n=3--13, , 27--137), have been investigated by molecular-dynamics simulations. An empirical modelpotential energy function has been parameterised for the uranium element byusing the dimer interaction potential energy profile of U₂, whichis calculated by relativistic density functional method. Stable structures ofthe microclusters for n=3--13 have been determined by molecular--dynamics simulation. It has been found that uranium microclusters prefer to form three--dimensionalcompact structures. Molecular--dynamics simulations have also been performedfor spherical uranium clusters with sizes n=27--137.