Lithium Dihydroborate: First-Principles Structure Prediction of LiBH2

详细信息    查看全文

• 作者：Riccarda Caputo ; Adem Tekin
• 刊名：Inorganic Chemistry
• 出版年：2012
• 出版时间：September 17, 2012
• 年：2012
• 卷：51
• 期：18
• 页码：9757-9765
• 全文大小：524K
• 年卷期：v.51,no.18(September 17, 2012)
• ISSN：1520-510X

文摘

We report a first-principles structure prediction of the LiBH₂, which structures are modeled by using four formula units per unit cell without symmetry restrictions. The computational methodology combines a simulated annealing approach and density functional total energy calculations for crystalline solid structures. The predicted lowest energy structure shows the formation of linear anionic chains, _{鈭?/sub>¹[BH2], enthalpy of formation at 0 K equal to 鈭?0.07 kJ/mol. Ring structures, in particular with butterfly and planar square topologies, are found to be stable but well above the ground state by 20.26 and 12.92 kJ/mol, respectively. All convergent structures fall in the symmetry families monoclinic, tetragonal, and orthorhombic. For the representative structures of each family group, simulated X-ray diffraction patterns and infrared spectra are reported.}