Geometrical, electronic and magnetic properties of Wn atomic
clusters, with n = 1–16, 19, 23, are explored using different generalized
gradient approximations to the density functional theory and basis sets of
double-ζ quality augmented with polarization functions. From a
geometrical point of view, tungsten aggregates with n = 15 and above
exhibit a clear tendency to adopt structures derived from the body-centered cubic system.
Total energy second-differences indicate that tungsten octamer becomes a specially stable
isomer. For larger sizes, the different generalized gradient approximations do not predict
the same stability pattern. Vertical ionization energies show a smooth, but slow trend to
the experimental work function of polycrystalline tungsten. Vertical electron affinities
agree very well with experimental measures of detachment electron energies. Calculated
magnetic moments indicate that mainly singlet, triplet and quintet electronic states
characterize small tungsten aggregates. A W15 isomer with a geometry derived
from the body-centered cubic system, however, is characterized by an electronic state with
14 unpaired electrons.
Clusters and Nanostructures
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