Energetics and structural stability of lanthanum microclusters

The energetics and the structural stability of lanthanum microclusters (Lan) have been investigated by performing relativistic density functional calculations and molecular dynamics (MD) simulations. An empirical potential energy function has been parameterised for a lanthanum element by using the dimer interaction potential energy profile of La2, which is calculated by relativistic density functional method. Stable structures of the microclusters for n=3–13 have been determined by MD simulation and electronic structures have been calculated by relativistic density functional method. MD simulations have also been performed for spherical clusters with sizes n=19–157.