| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5416667 | Journal of Molecular Structure: THEOCHEM | 2010 | 6 Pages |
Abstract
In the present theoretical study we investigate the structural, magnetic and bonding properties of Ru12 and Ru13 clusters. Our results show that the Ru12 cluster is non-magnetic and is more stable than the Ru13 cluster. The bonding analysis reveals that the stability of Ru12 can be attributed to the multiple covalent bonds formed from the d and s-d hybrid orbitals of Ru atoms resulting in three Ru4 squares stacked one above the other forming a cuboid. This stacking is stabilized by the Ï bonds due to the side overlap of d orbitals. The non-magnetic behavior of Ru12 is related to the pairing of electrons due to the strong covalent bonding.
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Authors
S. Shetty, A.P.J. Jansen, R.A. van Santen,