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Abstract
An intriguing structural transition from the quasi-planar form of B12 cluster upon the interaction with lithium atoms is reported. High-level computations show that the lowest energy structures of LiB12 , Li2 B12 , and Li3 B12 have quasi-planar (Cs ), tubular (D6d ), and cage-like (Cs ) geometries, respectively. The energetic cost of distorting the B12 quasi-planar 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 (Li2 B12 ) and cage-like (Li3 B12 ) boron structures reported to date.
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