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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >How Many Electrons Does a Molecular Electride Hold?
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How Many Electrons Does a Molecular Electride Hold?

机译：分子态电动固定有多少电子？

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Electrides are very peculiar ionic compounds where electrons occupy the anionic positions. In a crystal lattice, these isolated electrons often form channels or surfaces, furnishing electrides with many 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 nonnuclear 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 to determine the number of isolated electrons 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 designing new electrides.
机译：驻极体是一种非常特殊的离子化合物，其中电子占据阴离子位置。在晶格中，这些孤立的电子通常形成通道或表面，使驻极体具有许多特性，具有广阔的技术应用前景。尽管它们的潜力巨大，但迄今为止，由于复杂的合成，只有少数稳定的驻极体被生产出来。由于难以评估孤立电子的存在，驻极体的表征也提出了一些严峻的挑战。事实上，它们的性质预计将取决于这些电子在分子中的排列。在我们可以用来描述驻极体的标准中，电子密度的非核吸引子（NNA）的存在是最罕见和最显著的特征。因此，正确描述NNA对确定驻极体的性质至关重要。在本文中，我们分析了九个分子驻极体的NNA和周围区域，以确定驻极体中的孤立电子数。我们已经看到，对分子驻极体的正确描述取决于用于分析的电子结构方法。特别是，我们应该使用一个具有足够灵活性的基集来描述靠近NNA的区域，以及一个不受大的离域误差影响的密度泛函近似。最后，我们根据我们能在NNA中找到的最可能的电子数对这九种分子驻极体进行了分类。我们相信，这种分类突出了驻极体特性的强度，并将在设计新的驻极体时证明是有用的。

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