Energetics and structural stability of lanthanum microclusters

Abstract

The energetics and the structural stability of lanthanum microclusters (La n ) 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 La 2, 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.