2002
DOI: 10.1002/qua.10452
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Magnetism and energetics of the 4d bimetallic cluster Pd6Ru6

Abstract: ABSTRACT:A density functional investigation into the energetics and magnetism of a novel 4d transition metal cluster possessing an equal number of "open-shell" Ru atoms and "closed-shell" Pd atoms is presented. The two atom types give rise to a potentially rich spectrum of low-energy geometric cluster structures and corresponding cluster wavefunctions. The cluster's structure is based on experimental data for a denuded highly symmetric (D 3d ) organometallic cluster and then optimized, allowing for energy-lowe… Show more

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Cited by 7 publications
(5 citation statements)
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“…The basis set and functional used in our calculation gives reliable results for palladium clusters as confirmed by earlier theoretical studies which are in good agreement with experimental findings . Spin multiplicity plays an important role on the stability of metal complexes . We carried out spin unrestricted geometry optimization for neutral and charged cluster with different multiplicities, M = 2 and 3.…”
Section: Computational Detailsmentioning
confidence: 99%
See 1 more Smart Citation
“…The basis set and functional used in our calculation gives reliable results for palladium clusters as confirmed by earlier theoretical studies which are in good agreement with experimental findings . Spin multiplicity plays an important role on the stability of metal complexes . We carried out spin unrestricted geometry optimization for neutral and charged cluster with different multiplicities, M = 2 and 3.…”
Section: Computational Detailsmentioning
confidence: 99%
“…[29] Spin multiplicity plays an important role on the stability of metal complexes. [30] We carried out spin unrestricted geometry optimization for neutral and charged cluster with different multiplicities, M 5 2 and 3. Frequency calculations have been performed on the optimized geometries of the clusters and are found to be positive for all the structures confirming them to be at energy minima.…”
Section: Computational Detailsmentioning
confidence: 99%
“…With their special properties and reactivities, metal clusters have drawn a lot of attention in diverse research fields such as physics, chemistry, and materials sciences 1–6. In comparison with their bulk counterparts, the unique size of small clusters contributes to their theoretical and practical importance.…”
Section: Introductionmentioning
confidence: 99%
“…The majority of studies on the binary transition metal clusters focus on their formation, structure, and application in catalysis, magnetism, optics, thermodynamics, and mechanics. ,,, Due to the multivalent bonding character and low-lying excited state, the geometric and electronic structures of most bimetallic clusters are complicated and remain to be elucidated. Among the transition bimetallic clusters, gold−platinum binary clusters attract strong attention for their potential application in catalysis. ,6b, AuPt cluster shows different catalytic activity from that of pure Pt or Au clusters. 9a-c…”
Section: Introductionmentioning
confidence: 99%
“…Bimetallic clusters have drawn considerable attention in recent years due to their optical and magnetic properties and reactivities . Some of the bimetallic clusters even have aromaticity .…”
Section: Introductionmentioning
confidence: 99%