Guo Sha, Liu Zhao, Xie Zun, Liu Ying, Wang Jing
Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang, 050024, P. R. China.
School of Sciences, Hebei University of Science and Technology, Shijiazhuang, 050018, P. R. China.
Chemphyschem. 2025 Aug 4:e2500121. doi: 10.1002/cphc.202500121.
In recent years, lanthanide-doped boron clusters have attracted considerable attention. However, the structural evolution and stability of medium-sized boron clusters doped with Eu atoms remain largely unknown. In this study, a combination of particle swarm optimization and density functional theory is employed to systematically investigate the structural evolution and stability of Eu-doped boron clusters, EuB (n = 1-24). The results show that the most stable configurations of the EuB clusters transitioned from planar geometries to half-sandwich molecular structures as the cluster size increased. Furthermore, for larger cluster sizes, such as n = 18, 20, and 22, the lowest-energy configurations transitioned to tubular and drum-type molecules featuring double B rings. Notably, the EuB cluster has been identified as a twenty-two-coordinate complex, which is the highest coordination number achieved in lanthanide-doped boron-cluster chemistry. The research not only uncovers the structural evolution of Eu-doped boron clusters but also delves into their electronic characteristics, offering valuable insights into the chemistry of rare-earth-element-doped boron clusters.
近年来，镧系元素掺杂的硼簇合物引起了广泛关注。然而，掺杂铕原子的中等尺寸硼簇合物的结构演变和稳定性在很大程度上仍不清楚。在本研究中，采用粒子群优化算法和密度泛函理论相结合的方法，系统地研究了掺杂铕的硼簇合物EuB（n = 1 - 24）的结构演变和稳定性。结果表明，随着簇合物尺寸的增加，EuB簇合物最稳定的构型从平面几何结构转变为半夹心分子结构。此外，对于较大的簇合物尺寸，如n = 18、20和22，能量最低的构型转变为具有双B环的管状和鼓型分子。值得注意的是，EuB簇合物已被确定为一种二十二配位的配合物，这是镧系元素掺杂硼簇合物化学中实现的最高配位数。该研究不仅揭示了掺杂铕的硼簇合物的结构演变，还深入探讨了它们的电子特性，为稀土元素掺杂硼簇合物的化学研究提供了有价值的见解。
