硼
共价键
原子轨道
戒指(化学)
兴奋剂
材料科学
金属
密度泛函理论
结晶学
计算化学
化学物理
纳米技术
化学
物理
冶金
有机化学
核物理学
光电子学
电子
作者
Juan Wang,Congzhi Wang,Qinghe Wu,Jian‐Hui Lan,Zhifang Chai,Changming Nie,Wei‐Qun Shi
标识
DOI:10.1021/acs.jpca.2c00563
摘要
Metal doping has been considered to be an effective approach to stabilize various boron clusters. In this work, we constructed a series of largest metal-centered double-ring tubular boron clusters An@B24 (An = Th, Pa, Pu, and Am). Extensive global minimum structural searches combined with density functional theory predicted that the global minima of An@B24 (An = Th, Pu, and Am) are double-ring tubular structures. Formation energy analysis indicates that these boron clusters are highly stable, especially for Th@B24 and Pa@B24. Detailed bonding analysis shows that the significant stability of An@B24 is determined by the covalent character of the An-B bonding, which stems from the interactions of An 5f and 6d orbitals and B 2p orbitals. These results show that actinide metal doping is a feasible route to construct stable large metal-centered double-ring tubular boron clusters, offering the possibility to design boron nanomaterials with special physiochemical properties.
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