Professor Cui Zhonghua and Dr. Dongxue from IAMP have made new progress in boron structures. The results were published in Angewandte Chemie on March 24, 2018.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 first author of the study is Dr. Dong. The corresponding authors of this study are professor Cui , Dr. Dong and professor Cabriel Merino from Departamento de Investigación Polímeros y Materiales, Universidad de Sonora .
Link to the full text of the article: https://onlinelibrary.wiley.com/doi/10.1002/anie.201800976
