ISBN 9783843934152

978-3-8439-3415-2, Reihe Anorganische Chemie

Laura-Alice Jantke
From Zintl Phases to Novel Tetrel Allotropes - Quantum Chemical Considerations of Zintl Phases and Zintl Clusters lead to Novel Tetrel Modifications

398 Seiten, Dissertation Technische Universität München (2017), Softcover, A5

Zusammenfassung / Abstract

This thesis demonstrates the path from anionic partial structures of Zintl phases to novel tetrel modifications. Such tetrel allotropes – above all the silicon allotropes – are important for improving the electronic properties of solar cell materials. Zintl phases comprise a covalently linked anionic network and single cations. It is possible to dissolve such phases under conservation of their anionic network. The computational evaluation of a direct oxidative coupling of two-dimensional networks is combined with the quantum chemical analysis of molecular Zintl anions and their reactivity and complexation in solution. Your attention should especially be focused on the structural and topological relationships of several three-dimensional anionic partial structures with the cubic diamond modification. It is the highlight of this work comprising more than 13 publications.