Electrides are intriguing compounds where electrons are located in regions distinct from atomic positions and act like ions. Such separate electrons cause impressive properties in parental systems such as extremely high non-linear optical response, which is of great interest in optical communication, optical computing, dynamic image processing and other laser devices. Moreover, electrides can significantly boost the process of ammonia synthesis. To date, many applications of electrides were found: electron-emitting devices, chemical reductants, electron-injection layers in an organic LED, reversible hydrogen storages and secondary electron emitter in plasma display panels. Despite high interest in scientific community, only a few compounds with electride properties were synthesized and all these compounds are solids. Though theoretical predictions of molecular electrides were already reported, there are no experimental data on such species. However, molecular electrides could increase the area of aforementioned applications and be extremely useful for material design and nano-technologies. The study of MgO crystalline with defects revealed that this compound possesses electride properties. Our recent theoretical investigation indicates that a defected structural unit Mg4O3 of MgO crystalline, which can be described as a cube with one vertex removed, has a pronounced doubly-occupied electride orbital and high hyperpolarizability β=5733 a.u.. Such a big value of β is a direct evidence of above-mentioned non-linear optical properties. According to scanning of potential energy surface of Mg4O3 stoichiometry and vibrational analyses, this electride structure is the lowest lying isomer, i.e., the most stable among other ones. These observations led us to the conclusion that the technique of using modified sub-blocks of solid electrides has a great potential for finding new molecular electrides and can promote their synthesis.

Elusive electrides: From solids to molecules

2019 Fall National Meeting

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