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DFT Investigation on Characteristics and Properties of Lithium Borohydride Clusters

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The density functional theory B3LYP method are employed to characterize the properties of the LiBH4 clusters at the 6-311++G(d, p) basis set. The polymers from dimer to hexamer are generated through the head-totail coupling. The trimer may be the optimal unit for LiBH4 clusters to combine into the natural complex. The slight variation upon electron attachment implies the strong capability of the LiBH4 trimer (3er). The spin-spin coupling constants between Li and B can be taken as a criterion to judge the degree of polymerization and whether the additional hydride is attached or not. The theoretical hydrogen content of hydridic 3er, 3er∙H-, is 19.60 wt%, even higher than that of the pure LiBH4 cluster by 1 wt %. The LiBH4 cluster may be a good candidate to be applied in the field of hydrogen storage.