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In order to identify potential hydrogen storage materials, worldwideattention has been focused on hydrides with high gravimetric and volumetriccapacity. Hydrogen is a unique element that possess positive, negative orneutral oxidation state in solids depending upon the chemical environment. Ifone can find hydrogen storage materials where hydrogen is present in bothnegative and positive oxidation state within the same structural framework thenone can accommodate hydrogen with high volume density. So, it is fundamentallyas well as technologically important to identify compounds in which hydrogen isin amphoteric nature and understand the necessary criteria for its origin. Theexperimental structural analysis of Cyclotriborazane and Diammonium dodecahydro-closo-dodecaborate insinuate the presence of hydrogen with anionic andcationic behavior within the same structure. In order to understand the role ofvan der Waals (vdW) interactions on structural parameters, we have considered12 different vdW corrected functionals and found that the optPBE-vdW functionalpredicts 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 isexhibiting amphoteric behavior with H closer to B in the negatively chargedstate and that neighboring to N is in a positively charged state.

Amphoteric behavior of hydrogen (H+1and H-1) in complex hydrides from van der Waals interaction included ab-initio calculation