化学
镧系元素
硼
镨
星团(航天器)
硼化物
Atom(片上系统)
密度泛函理论
兴奋剂
结晶学
分子轨道
原子轨道
计算化学
物理化学
无机化学
分子
离子
凝聚态物理
有机化学
物理
量子力学
计算机科学
嵌入式系统
程序设计语言
电子
作者
Bole Chen,Г. Л. Гуцев,Dengfeng Li,Kewei Ding
出处
期刊:Inorganic Chemistry
[American Chemical Society]
日期:2022-05-06
卷期号:61 (20): 7890-7896
被引量:17
标识
DOI:10.1021/acs.inorgchem.2c00494
摘要
After reports of unusually low oxidation states of lanthanide elements in Ln-B clusters and their inverse sandwich geometrical topologies, the interest shifted from boride clusters doped with transition metal (TM) elements to the boride clusters doped with lanthanide atoms. In this work, the results obtained by a combined approach consisting of CALYPSO structure predictions and density functional theory (DFT) calculations for the neutral and anionic PrBn series, n = 7-16, are reported. A close agreement between our calculated vertical detachment energies and experimental data supports the accuracy of the results obtained. Contrary to the medium-size TM-doped medium boron clusters, which prefer three types of structural configurations, all lowest-energy states of the medium-size Pr-doped boron clusters have half-sandwich geometries. An interesting structural evolution pattern was found for both neutral and anionic PrBn clusters at n = 7, 10, 13, and 16, which includes quasi-planar B7 units half-sandwiching the Pr atom. Unusual oxidation numbers of +2 and +1 were found for the Pr atom in the PrB7- and PrB8- anions, respectively. Chemical bonding analysis for the neutral PrB7 and PrB13 clusters revealed that their high stability stems from interactions between Pr 5d and B 2p orbitals. A stable tubular-shaped PrB30 cluster is proposed as a promising building block for boron-based nanotubes.
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