Energetics and structural stability of lanthanum microclusters

The energetics and the structural stability of lanthanum microclusters (La- n) have been investigated by performing relativistic density functional cal culations and molecular dynamics (MD) simulations. An empirical potential e nergy function has been parameterised for a lanthanum element by using the dimer interaction potential energy profile of La-2, which is calculated by relativistic density functional method. Stable structures of the microclust ers for n = 3-13 have been determined by MD simulation and electronic struc tures have been calculated by relativistic density functional method. MD si mulations have also been performed for spherical clusters with sizes n = 19 -157. (C) 1999 Elsevier Science B.V. All rights reserved.