Dong Xue, Das Anita, Liang Wei-Yan, Wang Meng-Hui, Cui Zhong-Hua
Institute of Atomic and Molecular Physics, Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University Changchun China
Department of Chemistry, Indian Institute of Engineering Science and Technology Shibpur Howrah India.
RSC Adv. 2019 Feb 6;9(8):4665-4670. doi: 10.1039/c8ra10123j. eCollection 2019 Jan 30.
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 -symmetry NaB and NaB 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 B and Na B ). 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.
硼的电子缺陷和强键合能力已形成了许多具有不寻常结构和电子性质的物种，其形式为纯硼簇和杂原子掺杂的硼簇。在此，我们确定了具有 - 对称性的NaB和NaB 管状硼簇为全局最小值，两个掺杂的钠原子显著增强了它们的稳定性。掺杂的Na原子引发了从Na到硼基序的强烈电荷转移，形成了盐络合物（Na B 和Na B ）。特别地，掺杂效应产生的最佳静电相互作用在稳定管状结构以对抗带负电硼簇的平面和准平面偏好方面起着关键作用。
