Geometries of small tungsten clusters

Geometries of anionic, neutral, and cationic small tungsten clusters W n ( n = 3–6) have been studied using a density functional method. For each cluster studied, a number of low-lying states with specific geometries were found and possible candidates for the global minimum were determined. All the...

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Bibliographic Details
Published in:Chemical physics 2005-09, Vol.316 (1), p.45-52
Main Authors: Yamaguchi, Wataru, Murakami, Junichi
Format: Article
Language:English
Subjects:
Density functional theory
Geometry
Tungsten cluster
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Summary:Geometries of anionic, neutral, and cationic small tungsten clusters W n ( n = 3–6) have been studied using a density functional method. For each cluster studied, a number of low-lying states with specific geometries were found and possible candidates for the global minimum were determined. All the candidates have small spin multiplicities: 1 or 3 for the neutral clusters, and 2 or 4 for the ionic clusters. Compact (for n > 3, three-dimensional) shapes are generally favored for geometries of the clusters except for some low-profile isomers of the tetramers. For anionic clusters, the most promising global minimum candidates were suggested by simulated photoelectron spectra.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2005.04.042