Journal:Research & Reviews: Journal of Chemistry
Key Words:Hydrogen Storage; Density Functional Theory; Stabilization Energy;NMR Parameter
Abstract: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……
Co-author:Cheng Yang; Fang Li; Shihai Yan
First Author:Cheng Yang
Indexed by:Unit Twenty Basic Research
Document Type:J
ISSN No.:2319-9849
Translation or Not:no
Date of Publication:2017-04-09
Included Journals:SCI