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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Insights into the Structures and Bonding of Medium-Sized Cerium- Doped Boron Clusters
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Insights into the Structures and Bonding of Medium-Sized Cerium- Doped Boron Clusters

机译：洞察中尺寸铈掺杂硼簇的结构和粘合

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摘要

Since the discovery of metal-doped boron clusters attracted great significance to create a new class of materials, research interests have been directed to chemical bonding and structural evolution of lanthanide boride clusters. Here, we perform an extensive ground-state structure search for the CeBn and CeBn- clusters in the size range from 9 to 18 using the Crystal structure AnaLYsis by Particle Swarm Optimization method and density functional theory optimization. It is found that the ground-state structures in both neutral and anionic series possess half-sandwich geometry. The host boron moiety in neutral series has a tendency to form borophene-like geometry. The pentagonal and hexagonal holes are more common in the larger anionic CeBn- series. The theoretical photoelectron spectroscopy has been simulated by applying time-dependent density functional theory calculations. The neutral CeB(14 )cluster is identified as a magic cluster on the basis of its robust relative stability with respect to its neighbors. Electronic structure and chemical bonding analyses reveal that the CeB14 cluster possesses a large HOMO-LUMO gap and enhanced stability with strong delocalized it and 6 bonding via interactions between the Ce Sd- and B 2p-AOs.
机译：自从金属掺杂硼团簇的发现对于创造一类新的材料具有重要意义以来，人们对稀土硼化物团簇的化学键合和结构演化进行了研究。在这里，我们使用粒子群优化方法和密度泛函理论优化的晶体结构分析，对尺寸在9到18之间的CeBn和CeBn-团簇进行了广泛的基态结构搜索。研究发现，中性和阴离子系列的基态结构都具有半三明治结构。中性系列中的主体硼部分倾向于形成类似硼酚的几何形状。五角孔和六角孔在较大的阴离子CeBn系列中更常见。用含时密度泛函理论计算了理论光电子能谱。中性的CeB（14）簇被认为是一个魔法簇，因为它相对于相邻簇具有强大的相对稳定性。电子结构和化学键分析表明，CeB14团簇具有较大的HOMO-LUMO能隙，并通过Ce-Sd-和B 2p AOs之间的相互作用，通过强离域it和6键增强了稳定性。

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