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Theoretical investigation on anti-sandwich beryllium-boron clusters Be2B (m = 1–3): Fluxionality and multi-aromaticity

2020; Elsevier BV; Volume: 1188; Linguagem: Inglês

10.1016/j.comptc.2020.112949

2210-2728

Xinlei Yu, Chang Xu, Longjiu Cheng,

Hydrogen Storage and Materials

Recently, a kind of anti-sandwich beryllium doped boron clusters with middle boron ring and beryllium units on both sides have been experimentally obtained. These clusters attract our interests due to their special three layers geometry with structural fluxionality and aromaticity. Therefore, the anti-sandwich Be2mBn (m = 1–3) clusters are theoretically investigated in this paper to get a general view of this series of beryllium-boron binary systems. The results indicate that all these clusters possessed three-layer geometries after optimization, whose stability is demonstrated by diverse multi-aromaticity. Among these structures, Be4B102+ could be viewed as an analogue of naphthalene depending on its pattern of delocalized π electrons, and Be6B12 has a distorted boron plane and high fluxionality with potential applications as a 3D Wankel motor. Our study further reveals structural rules of anti-sandwich beryllium-boron binary clusters and enriches their structural diversity.