Electrides are unique ionic substances in which the anion takes the form of an electrontrapped within crystal voids[1]. Previous theoretical work has been limited to ascertainingthe existence of trapped electrons within these cavities. However, electride propertiesand their subsequent relationship to the host compound are still unexplored. This studyuses density-functional theory to investigate a number of electrides in more rigorous detail.Specifically, we use the exchange-hole dipole moment dispersion model to accurately treatintermolecular interactions within the electride crystal. We also studied the crystal voidswithin each structure and the corresponding charge contained within. Crystal void structurehas been compared to the varying properties of each electride such as conductivity and theband gap to identify useful trends. Finally we have studied several polymorphic structuresof the electride and examined the stability of the various crystal packings. Observed patternslinking theoretical results to experimental observations are discussed.Figure 1: The crystal structure of Cs+(15-crown-5)2e- with a representative sphere placedat the approximate electron location.References: [1] Redko, Mikhail Y. and Jackson, James E. and Huang, Rui H. and Dye, James L., Designand Synthesis of a Thermally Stable Organic Electride, Journal of the AmericanChemical Society 127, 12416-12422, 2005.

Electrides and alkalides using the exchange-hole dipole moment model

245th National Meeting (2013)

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