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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab initio studies on the electronic structure and properties of aluminum hydrides that are analogues of boron hydrides
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Ab initio studies on the electronic structure and properties of aluminum hydrides that are analogues of boron hydrides

机译：从头开始研究氢化硼类似物氢化铝的电子结构和性能

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摘要

Although the boron hydrides are well-known in the literature, the aluminum hydride chemistry is limited to very few systems such as AlH_3, its dimer, and its polymeric form. In view of the recent experimental studies on the possible existence of the aluminum hydrides, herein, we have undertaken a systematic study on the electronic structure and properties of these aluminum hydrides. Under this, we have studied different classes of hydrides, viz., closo (Al_nH_(n+2)), nido (Al_nH_(n+4)), and arachno (Al_nH_(n+6)), similar to the boranes. All the aluminum hydrides are found to have exceptionally large highest-occupied molecular orbital-lowest-unoccupied molecular orbital gaps, low electron affinities, large ionization potentials and also large enthalpy and free energy of atomization. In addition, most of the structures are also found to have high symmetries. These exceptional properties can be indicative of the pronounced stability, and hence, it is expected that other aluminum hydride complexes can indeed be observed experimentally.
机译：尽管氢化硼在文献中是众所周知的，但氢化铝化学仅限于极少数体系，例如AlH_3，其二聚体及其聚合形式。鉴于最近关于氢化铝可能存在的实验研究，在本文中，我们对这些氢化铝的电子结构和性能进行了系统的研究。在此之下，我们研究了不同类别的氢化物，即硼烷（closo（Al_nH_（n + 2）），nido（Al_nH_（n + 4））和Arachno（Al_nH_（n + 6））。发现所有氢化铝都具有异常大的最高占据分子轨道-最低未占据分子轨道间隙，低电子亲和力，大电离势以及大的焓和雾化自由能。另外，还发现大多数结构具有高对称性。这些优异的性能可以指示出明显的稳定性，因此，可以预期可以通过实验观察到其他氢化铝配合物。

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