M. Calleja et al., Self-consistent density-functional calculations of the geometric, electronic structures, and magnetic moments of Ni-Al clusters, PHYS REV B, 60(3), 1999, pp. 2020-2024
We report ab initio molecular dynamics simulations of Ni-2 Al-2, Ni-13, Ail
s, and Ni12Al clusters using SIESTA, a fully self-consistent density-functi
onal method that employs linear combinations of atomic orbitals as basis se
ts, standard norm-conserving pseudopotentials and a generalized-gradient ap
proximation to exchange and correlation. Our results for the pure Ni and Al
clusters, which are compared with those obtained by other recent ab initio
calculations, are in good agreement with available experimental data. For
the binary cluster Ni12Al our calculations show that a distorted icosahedra
l configuration with the Al atom at the cluster surface is more stable than
that with the Al atom located at the central site, a result that clarifies
discrepancies between the results of different semiempirical treatments.