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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Neutral nano-polygons with ultrashort Be-Be distances
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Neutral nano-polygons with ultrashort Be-Be distances

机译：具有超短距离的中性纳米多边形

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Ultrashort metal-metal distances (USMMDs, d(M-M) < 1.900 angstrom) have been realized computationally between the main group metal beryllium. However, due to their ionic charge state and the insufficient stability of their electronic structures and/or thermodynamic stabilities, the known species with ultrashort Be-Be distances are unsuitable for synthesis in the condensed phase, which deters the applications of these interesting structures from being explored. In the present study, using our previously reported global minima species [XH3-Be2H3-XH3](+) (X = N and P) with ultrashort Be-Be distances and well-defined electronic structures as their parent molecules, we designed a series of neutral polygons retaining ultrashort Be-Be distances. These polygons also possess well-defined electronic structures and good thermodynamic stabilities, which are demonstrated by their large HOMO-LUMO gaps of 6.20-7.68 eV, very high vertical detachment energies (VDEs) of 8.96-11.29 eV, rather low vertical electron affinities (VEAs) of -1.21 to +1.78 eV, and unexpectedly high formation energies relative to the building blocks of E- and Be2H3+ (-105.2 to -153.2 kcal mol(-1) for the formation of an E-Be bond). The good stability with regard to their electronic structures and thermochemistry reveal their high feasibility to be synthesized in the condensed phase. Thus, we anticipate experimental studies on these interesting nano-polygons to realize structures with USMMDs between main group metals and explore their possible application.
机译：超短金属 - 金属的距离（USMMDs，d（M-M）<1.900埃）已经实现了主族金属铍之间计算。然而，由于它们的离子电荷状态和它们的电子结构和/或热力学稳定性的稳定性不充分，与超短已知物种-Be的距离是不适合用于合成在冷凝阶段，这阻碍了这些有趣的结构的从正在应用探讨。在本研究中，使用我们以前报道的全局最小值物种[XH3-Be2H3-XH3]（+）（X = N和P）与超短BE-Be的距离和良好定义的电子结构作为它们的父分子，我们设计了一系列中性多边形保持超短BE-要距离。这些多边形也具有良好限定的电子结构和良好的热力学稳定性，其通过6.20-7.68电子伏特的其大的HOMO-LUMO能隙8.96-11.29电子伏特，而低的垂直电子亲和力，非常高的垂直分离能量（VDES）（证明VEAS）的-1.21至1.78电子伏特，且出乎意料地高形成能相对于E-和Be2H3 +积木（-105.2至-153.2千卡摩尔（-1）的E-Be的键的形成）。关于他们的电子结构和良好的稳定性热化学揭示其很高的可行性，以凝聚相合成。因此，我们预计在这些有趣的纳米多边形实验研究，实现与主族金属之间USMMDs结构并探讨其可能的应用。

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    Tong Wen-Yan; Zhao Tao-Tao; Zhao Xue-Feng; Wang Xiaotai; Wu Yan-Bo; Yuan Caixia;

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    Shanxi Univ Inst Mol Sci Key Lab Energy Convers &

    Storage Shanxi Prov Taiyuan 030006 Shanxi Peoples R China;

    Shanxi Univ Inst Mol Sci Key Lab Energy Convers &

    Storage Shanxi Prov Taiyuan 030006 Shanxi Peoples R China;

    Shanxi Univ Inst Mol Sci Key Lab Energy Convers &

    Storage Shanxi Prov Taiyuan 030006 Shanxi Peoples R China;

    Shanxi Univ Inst Mol Sci Key Lab Energy Convers &

    Storage Shanxi Prov Taiyuan 030006 Shanxi Peoples R China;

    Shanxi Univ Inst Mol Sci Key Lab Energy Convers &

    Storage Shanxi Prov Taiyuan 030006 Shanxi Peoples R China;

    Shanxi Univ Inst Mol Sci Key Lab Energy Convers &

    Storage Shanxi Prov Taiyuan 030006 Shanxi Peoples R China;

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  • 中图分类 化学;无机化学;
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