DFT Investigation on Characteristics and Properties of Lithium Borohydride Clusters


发表刊物:Research & Reviews: Journal of Chemistry

关键字:Hydrogen Storage; Density Functional Theory; Stabilization Energy;NMR Parameter

摘要: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-to tail 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……

合写作者:Cheng Yang; Fang Li; Shihai Yan

第一作者:Cheng Yang