氢离子（H+1和H-1）在络合物中两性行为的范德华相互作用从头计算
Amphoteric behavior of hydrogen (H+1and H-1) in complex hydrides from van der Waals interaction included ab-initio calculation
摘要：
为了确定潜在的贮氢材料，全世界的注意力都集中在具有高重量和体积容量的储氢材料上。氢是一种独特的元素，根据化学环境，在固体中具有正、负或中性氧化态。如果可以找到其中氢在相同的结构框架内以负和正氧化态存在的贮氢材料，则可以容纳具有高体积密度的氢。因此，从根本上和技术上都很重要，以确定化合物中的氢是两性的性质，并了解其来源的必要标准。环三硼氮烷和十二氢-闭合-十二硼酸二铵的实验结构分析暗示在相同结构内存在具有阴离子和阳离子行为的氢。为了理解范德华（vdW）相互作用对结构参数的作用，我们考虑了12种不同的vdW校正泛函，发现optPBE-vdW泛函可靠地预测了平衡结构参数，准确度小于0.009%。因此，optPBE-vdW泛函被用来计算电荷密度，电子局域化函数，总的以及部分的状态密度，Bader和Born有效电荷等，我们已经观察到，氢是呈现两性行为与H靠近B在负电荷状态和相邻的N是在正电荷状态。
英文摘要：
In order to identify potential hydrogen storage materials, worldwide attention has been focused on hydrides with high gravimetric and volumetric capacity. Hydrogen is a unique element that possess positive, negative or neutral oxidation state in solids depending upon the chemical environment. If one can find hydrogen storage materials where hydrogen is present in both negative and positive oxidation state within the same structural framework then one can accommodate hydrogen with high volume density. So, it is fundamentally as well as technologically important to identify compounds in which hydrogen is in amphoteric nature and understand the necessary criteria for its origin. The experimental structural analysis of Cyclotriborazane and Diammonium dodeca hydro-closo-dodecaborate insinuate the presence of hydrogen with anionic and cationic behavior within the same structure. In order to understand the role of van der Waals (vdW) interactions on structural parameters, we have considered 12 different vdW corrected functionals and found that the optPBE-vdW functional predicts the equilibrium structural parameters reliably with less than 0.009 % accuracy. So, the optPBE-vdW functional is used to calculate charge density, electron localization function, total as well as the partial density of state, Bader and Born effective charge etc. We have observed that hydrogen is exhibiting amphoteric behavior with H closer to B in the negatively charged state and that neighboring to N is in a positively charged state.
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