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• W3143070197 abstract "<div> <div> <div> <p>Electrides are very peculiar ionic compounds where electrons occupy the anionic positions. In a crystal lattice, these isolated electrons often group forming channels or surfaces, furnishing electrides with a plethora of traits with promising technological applications. Despite their huge potential, thus far, only a few stable electrides have been produced because of the intricate synthesis they entail. Due to the difficulty in assessing the presence of isolated electrons, the characterization of electrides also poses some serious challenges. In fact, their properties are expected to depend on the arrangement of these electrons in the molecule. Among the criteria that we can use to characterize electrides, the presence of a non-nuclear attractor (NNA) of the electron density is both the rarest and the most salient feature. Therefore, a correct description of the NNA is crucial to determine the properties of electrides. In this paper, we analyze the NNA and the surrounding region of nine molecular electrides with the goal of determining the number of isolated electrons that are held in the electride. We have seen that the correct description of a molecular electride hinges on the electronic structure method employed for the analyses. In particular, one should employ a basis set with sufficient flexibility to describe the region close to the NNA and a density functional approximation that does not suffer from large delocalization errors. Finally, we have classified these nine molecular electrides according to the most likely number of electrons that we can find in the NNA. We believe this classification highlights the strength of the electride character and will prove useful in the design of new electrides.</p> </div> </div> </div>" @default.
• W3143070197 created "2021-04-13" @default.
• W3143070197 creator A5030715190 @default.
• W3143070197 creator A5048899952 @default.
• W3143070197 creator A5068981814 @default.
• W3143070197 creator A5069644493 @default.
• W3143070197 date "2021-03-29" @default.
• W3143070197 modified "2023-09-26" @default.
• W3143070197 title "How Many Electrons Holds a Molecular Electride?" @default.
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• W3143070197 doi "https://doi.org/10.26434/chemrxiv.14330405.v1" @default.
• W3143070197 hasPublicationYear "2021" @default.
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