Magnetic, bonding and structural behavior of Ru12 and Ru13 clusters: Is Ru12 magic?

S.G. Shetty, A.P.J. Jansen, R.A. Santen, van

Research output: Contribution to journalArticleAcademicpeer-review

11 Citations (Scopus)

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 p 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.
Original languageEnglish
Pages (from-to)109-114
JournalJournal of Molecular Structure
Volume954
Issue number1-3
DOIs
Publication statusPublished - 2010

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