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  Experimental QTAIM Analysis of the Electron Density in TiB2

Terlan, B., Akselrud, L., Baranov, A. I., Borrmann, H., & Grin, Y. (2013). Experimental QTAIM Analysis of the Electron Density in TiB2. Zeitschrift für Anorganische und Allgemeine Chemie, 639(11 Sp. Iss. SI), 2065-2070. doi:10.1002/zaac.201200524.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0015-1E64-D Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-BA71-D
Genre: Journal Article

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 Creators:
Terlan, B.1, Author              
Akselrud, L.2, Author              
Baranov, A. I.3, Author              
Borrmann, H.4, Author              
Grin, Y.5, Author              
Affiliations:
1Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863404              
2Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
3Alexey Baranov, Max Planck Fellow, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863443              
4Horst Borrmann, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863410              
5Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              

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 Abstract: Topological aspects of the experimental electron density in TiB2 reconstructed on base of the multipole model are obtained from high-resolution single-crystal X-ray diffraction data. The features of electron density are compared with quantum chemical calculations and analysed in terms of Quantum Theory of Atoms in Molecules for the interpretation of atomic interactions. In spite of some differences in the Laplacian, both experimental and calculated density confirmed two main bonding interactions. The B-B bond critical point suggests a shared-type interaction with pronounced ellipticity in the boron layer, whereas B-Ti bond critical point reveals an interaction intermediate between shared and closed-shell type. Both, theory and experiment indicate a non-structured spherical topology in the penultimate shell of Ti. Integration of the electron density over the atomic basins reveals a charge transfer of 1.1 e (experiment) and 1.4 e (theory) from titanium to boron network, respectively.

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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: 671357
ISI: 000327820400018
DOI: 10.1002/zaac.201200524
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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: 2065 - 2070 Identifier: ISSN: 0044-2313