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Stable global tubular boron clusters in Na2B18 and Na2B18?

机译:Na2B18和Na2B18中稳定的全球管状硼簇?

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The electron deficiency and strong bonding capacity of boron have created numerous species with unusual structural and electronic properties in the form of pure and hetero-atom doped boron clusters. Here we identified D _(9d) -symmetry Na _(2) B _(18) and Na _(2) B _(18) ~(?) tubular boron clusters as global minima, whose stability is significantly enhanced by two doped sodium atoms. The doped Na atoms trigger strong charge transfer from Na to the boron motifs, resulting in salt complexes (Na _(2) ~(2+) B _(18) ~(2?) and Na _(2) ~(2+) B _(18) ~(3?) ). In particular, the optimal electrostatic interactions arising from the doping effect play a crucial role in stabilizing the tubular structure against the planar and quasi-planar preferences of the negatively charged boron clusters.
机译:硼的电子缺乏和强大的键合能力以纯原子和杂原子掺杂的硼团簇的形式产生了许多具有异常结构和电子特性的物种。在这里,我们确定了D _(9d)-对称性Na _(2)B _(18)和Na _(2)B _(18)〜(?)管状硼团簇为全局最小值,其稳定性被两个掺杂显着增强了钠原子。掺杂的Na原子触发从Na到硼基序的强电荷转移,导致盐络合物(Na _(2)〜(2+)B _(18)〜(2?)和Na _(2)〜(2+ )B _(18)〜(3?))。特别地,由掺杂效应产生的最佳静电相互作用在稳定管状结构抵抗带负电的硼团簇的平面和准平面偏好方面起着至关重要的作用。

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