MPIE Colloquium

13920 1525694664

Quantum Chemistry in Position Space and Chemical Bonding in Intermetallic Compounds

  • Date: May 8, 2018
  • Time: 16:00 - 17:00
  • Speaker: Prof. Yuri Grin
  • Max Planck Institute for Chemical Physics of Solids, Dresden
  • Location: Max-Planck-Institut für Eisenforschung GmbH
  • Room: Seminar Room 1
  • Host: Prof. Gerhard Dehm / Dr. Frank Stein
  • Contact:

Intermetallic compounds are formed by elements located left from the Zintl line in the Periodic Table. For interpretation of their chemical and physical properties a better understanding of the chemical composition and bonding in crystal structures of these substances is necessary. Especially the chemical bonding in intermetallic compounds is a rather open question [1]. An application of new quantum-chemical tools in real space like the electron localizability approach [2-5] opens the way to real-space definition of the basic categories for chemical bonding description like covalence or ionicity [6] or polarity [7]. On that base, the Pauling‘s 8–N rule is re-defined for the real space and used for a consistent and quantitative treatment of heteropolar bonding situations exemplarily for compounds of the MgAgAs type and their relatives [8]. The QTAIM Madelung energy calculated using effective charges and the exchange energy obtained by point-charge approximation from the delocalization indexes were used to identify favourable element combinations for new MgAgAs-type compounds. Two so-predicted high-temperature phases VIrGe and the low-temperature modification of HfPtGe showing this type of crystal structure were prepared and characterized [9]. Furthermore, the electron localizability approach allows to study even the weak van-der-Waals bonding [10] and visualize the multi-centre interactions [11].

1. Yu. Grin. In: Comprehensive Inorganic Chemistry II, Vol 2, Oxford Elsevier, 2013, p. 359. ̶ 2. M. Kohout, Int. J. Quantum Chem. 2004, 97, 651.; ̶ 3. M. Kohout, Faraday Discuss. 2007, 135, 43. ̶ 4. F. R. Wagner et al. Chem. Eur. J. 2007, 13, 5724. ̶ 5. A. Martin-Pendas et al. In: Modern Charge-Density Analysis, Springer, 2012, p. 303. ̶ 6. D. Bende at al. Chem. Eur. J. 2014, 20, 9702. ̶ 7. D. Bende et al. Inorg. Chem. 2015, 54, 3970. ̶ 8. F. R. Wagner et. al. Dalton Trans. 2016, 45, 3236. ̶ 9. D. Bende et al. Angew. Chem. 2016, 128, 1. ̶ 10. K. Guo et al. Angew. Chem. Int. Ed. 2017, 56, 5620. ̶ 11. A. Amon et al. Acc. Chem. Res. 2018, 51, 214.

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