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A Position-Space View on Chemical Bonding in Metal Diborides with AlB2 Type of Crystal Structure

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Wagner,  F. R.
Frank Wagner, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Baranov,  A. I.
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Grin,  Y.
Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Kohout,  M.
Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Wagner, F. R., Baranov, A. I., Grin, Y., & Kohout, M. (2013). A Position-Space View on Chemical Bonding in Metal Diborides with AlB2 Type of Crystal Structure. Zeitschrift für Anorganische und Allgemeine Chemie, 639(11 Sp. Iss. SI), 2025-2035. doi:10.1002/zaac.201200523.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0015-1E66-9
Abstract
On the basis of QTAIM and ELI-D partitioning of position space two- and three-center delocalization indices were calculated for fifteen MB2 phases with the crystal structure of AlB2 type. The bonding picture in main-group metal diborides is closest related to graphite with dominant covalent B-B bonding, albeit with lower effective bond order. For MgB2 an exceptionally large distant electron sharing was found. Transition-metal diborides display smaller effective bond orders B-B but higher effective bond orders TM-B and TM-TM than main-group metal diborides. The large chemical flexibility of this structure type is caused by counterbalancing effects of B-B bonding vs. M-B and M-M bonding. Different three-center fluctuation channels of bonds B-B are found for main-group and transition-metal diborides, namely B-B-B for the former and B-B-M for the latter. With the technique of ELI-D/QTAIM intersection the increasing importance of B(2)4M bond charge fluctuations along each row of the periodic table can be recovered already at the topological level of analysis.