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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Transition-metal-doped aluminum hydrides as building blocks for supramolecular assemblies
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Transition-metal-doped aluminum hydrides as building blocks for supramolecular assemblies

机译：过渡金属掺杂的氢化铝用作超分子组件的构建基块

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摘要

Density functional theory calculations were carried out to characterize a series of transition-metal-doped aluminum hydrides, forming TMAl _nH_(2n) and TMAl_nH_(2n+1) (TM = Sc, Ti, V; n = 3,4), in either charged or neutral form. A new electron-counting rule for these clusters was formulated as PSEN (paired skeleton electron number) = 4n, which can characterize both closed-shell and open-shell clusters. On the basis of this electron-counting rule, the superatomic clusters such as TiAl _4H_9 and TiAl_3H_6 were identified and can be used to assemble supramolecular structures. Electronic structure analysis showed that three-centered TM-H-Al bonds largely contributed to the structural stability. Also, the spin state of a wide range of clusters in their ground state can be predicted by the electron-counting rule.
机译：进行密度泛函理论计算，以表征一系列过渡金属掺杂的氢化铝，形成TMAl _nH_（2n）和TMAl_nH_（2n + 1）（TM = Sc，Ti，V; n = 3,4）。收费形式或中性形式。这些簇的新的电子计数规则被公式化为PSEN（成对的骨架电子数）= 4n，它可以表征封闭壳和开壳簇。根据该电子计数规则，识别了诸如TiAl _4H_9和TiAl_3H_6的超原子团簇，可用于组装超分子结构。电子结构分析表明，三中心的TM-H-Al键在很大程度上有助于结构稳定性。而且，可以通过电子计数规则来预测处于其基态的宽范围簇的自旋状态。

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