Periodic trends in metal-metal interactions in face-shared [M 2 Cl 9 ] z- systems
Date
2006
Authors
Cavigliasso, German
Lovell, Timothy
Stranger, Robert
Journal Title
Journal ISSN
Volume Title
Publisher
Royal Society of Chemistry
Abstract
The periodic trends in metal-metal interactions in even-electron and mixed-valence [M2Cl9]z- face-shared systems, involving transition metals in Groups 4 to 8 and electronic configurations ranging from d1d1 through to d5d5 and from d1d2 through to d4d5, have been investigated by calculating metal-metal bonding and spin polarization (exchange) effects using density functional theory. These two terms are in opposition to one another and their relative difference determines the extent to which the metal-based electrons are delocalized and thus the degree of metal-metal bonding. Remarkably strong linear correlations between the two terms, and between each term and the square of the spin density on the metal centres, have been obtained for all group and period series considered, and are discussed in terms of their dependence on the metal orbital properties and electron density.
Description
Keywords
Keywords: Carrier concentration; Chemical bonds; Electronic structure; Polarization; Probability density function; Linear correlations; Metal-based electrons; Metal-metal interactions; Spin density; Spin polarization; Transition metal compounds
Citation
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Source
Dalton Transactions
Type
Journal article
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DOI
Restricted until
2037-12-31