The binary boron lithium clusters B<sub>12</sub>Li<sub><i>n</i></sub> with <i>n</i> = 1–14: in search for hydrogen storage materials
Long Van Duong, Nguyen Thanh, Nguyễn Phi Hùng, Minh Tho Nguyen
Abstract
Molecular structures and properties of the binary clusters containing twelve boron atoms mixed with n lithium atoms, B 12 Li n with n = 1–14, were investigated using density functional theory with the TPSSh functional and the 6-311+G(d) basis set.
Topics & Concepts
BoronLithium (medication)Density functional theoryHydrogen storageLithium borateBinary numberChemistryBasis setHydrogenComputational chemistryMaterials scienceCrystallographyOrganic chemistryBorate glassEndocrinologyArithmeticMedicineMathematicsBoron Compounds in ChemistryBoron and Carbon Nanomaterials ResearchHydrogen Storage and Materials