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On the Borderline of Pauling's Bond Order Concept: Metal-Metal Bonding in Icosahedral Chains of Metal-Rich Tantalum Sulfides

Martin Köckerling ; Ames Laboratory-DOE and Department of Chemistry, Iowa State University, Ames Iowa 50011
Hugo F. Franzen ; Ames Laboratory-DOE and Department of Chemistry, Iowa State University, Ames Iowa 50011


Puni tekst: engleski pdf 24.762 Kb

str. 709-719

preuzimanja: 230

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Sažetak

Metal-metal bonding in the icosahedral metal-rich sulfides of Ta is considered from the point of view of extended Hückel calculations via Mullikan overlap populations and from the point-of-view of Pauling bond order. It is found that the two approaches are generally consistent, but that the overlap populations provide a more sensitive estimate of reaction energies. The results are consistent with a strong stabilization of the icosahedral clusters by central atom to icosahedral metal atom bonding and a weak destabilization (relative to the disproportionation products) by the icosahedral metal atom bonds.

Ključne riječi

Hrčak ID:

136689

URI

https://hrcak.srce.hr/136689

Posjeta: 722 *