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| ID:
671357.0,
MPI für Chemische Physik fester Stoffe / publications 2013 |
| Experimental QTAIM Analysis of the Electron Density in TiB2 |
| Authors: | Terlan, B.; Akselrud, L.; Baranov, A. I.; Borrmann, H.; Grin, Y. | | Language: | English | | Date of Publication (YYYY-MM-DD): | 2013-09-05 | | Title of Journal: | Zeitschrift für Anorganische und Allgemeine Chemie | | Volume: | 639 | | Issue / Number: | 11 Sp. Iss. SI | | Start Page: | 2065 | | End Page: | 2070 | | Review Status: | not specified | | Audience: | Not Specified | | Abstract / Description: | 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. | | External Publication Status: | published | | Document Type: | Article |
| Communicated by: | Ina Werner | | Affiliations: | MPI für chemische Physik fester Stoffe
| | Identifiers: | ISI:000327820400018 [ID No:1]
ISSN:0044-2313 [ID No:2]
DOI:10.1002/zaac.201200524 | |
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