Professor Cui Zhonghua and his student Dongxue from the institute have made new progress in boron structures. The results were published in Angewandte Chemie on March 24, 2018. Dongxue was the first author of the paper.An intriguing structural transition from the quasiplanar form of B12 cluster upon the interaction with lithium atoms is reported. High-level computations show that the lowest energy structures of LiB12, Li2B12, and Li3B12 have quasi-planar (Cs), tubular (D6d), and cage-like (Cs) geometries, respectively. The energetic cost of distorting the B12 quasiplanar fragment is overcompensated by an enhanced electrostatic interaction between the Li cations and the tubular or cage-like B12 fragments, which is the main reason of such drastic structural changes, resulting in the smallest tubular (Li2B12) and cage-like (Li3B12) boron structures reported to date.
The corresponding authors of this paper are professor Cui Zhonghua, student Dongxue from the institute and Departamento de Investigación Polímeros y Materiales, Universidad de Sonora Professor Cabriel Merino.
