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Ab Initio Energy Landscape of GeF2: A System Featuring Lone Pair Structure Candidates

Authors

  • Prof. Klaus Doll,

    1. Max Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569 Stuttgart (Germany)
    2. Institut für Mathematische Physik, TU Braunschweig, Mendelssohnstrasse 3, 38106 Braunschweig (Germany)
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  • Prof. Martin Jansen

    Corresponding author
    1. Max Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569 Stuttgart (Germany)
    • Max Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569 Stuttgart (Germany)
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Abstract

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Randomness helps: Ab initio calculations were used to conduct global searches for local minima on the energy landscape of GeF2 to predict stable configurations that can serve as targets for solid-state synthesis. The approach is able to reproduce reasonable structures showing lone pair effects without recourse to any preinformation.

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