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

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.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0015-1E66-9 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-B998-1
Genre: Journal Article

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 Creators:
Wagner, F. R.1, Author              
Baranov, A. I.2, Author              
Grin, Y.3, Author              
Kohout, M.4, Author              
Affiliations:
1Frank Wagner, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863409              
2Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
3Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              
4Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863417              

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 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.

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Language(s): eng - English
 Dates: 2013-09-05
 Publication Status: Published in print
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 Rev. Method: -
 Identifiers: eDoc: 671360
ISI: 000327820400014
DOI: 10.1002/zaac.201200523
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Title: Zeitschrift für Anorganische und Allgemeine Chemie
Source Genre: Journal
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Pages: - Volume / Issue: 639 (11 Sp. Iss. SI) Sequence Number: - Start / End Page: 2025 - 2035 Identifier: ISSN: 0044-2313