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Experimental QTAIM Analysis of the Electron Density in TiB2

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Terlan,  B.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Akselrud,  L.
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Baranov,  A. I.
Alexey Baranov, Max Planck Fellow, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Borrmann,  H.
Horst Borrmann, 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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Citation

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.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0015-1E64-D
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.