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Energetics and structural stability of lanthanum microclusters

1999-12-03
Erkoç, Şakir
Bastug, T
Hirata, M
Tachimori, S
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.