A Systemic Insight into Exohedral Actinides and Endohedral Borospherenes: An&B<sub>m</sub> and An@B<sub>n</sub> (An=U, Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40)
Peng Li,
Jingbo Wei,
Hao Wei,
Kerong Wang,
Jizhou Wu,
Yuqing Li,
Wenliang Liu,
Yongming Fu,
Feng Xie,
Jie Ma
Affiliations
Peng Li
School of Physics and Electronics Engineering, State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University, Taiyuan 030006, China
Jingbo Wei
School of Physics and Electronics Engineering, State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University, Taiyuan 030006, China
Hao Wei
School of Physics and Electronics Engineering, State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University, Taiyuan 030006, China
Kerong Wang
School of Physics and Electronics Engineering, State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University, Taiyuan 030006, China
Jizhou Wu
School of Physics and Electronics Engineering, State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University, Taiyuan 030006, China
Yuqing Li
School of Physics and Electronics Engineering, State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University, Taiyuan 030006, China
Wenliang Liu
School of Physics and Electronics Engineering, State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University, Taiyuan 030006, China
Yongming Fu
School of Physics and Electronics Engineering, State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University, Taiyuan 030006, China
Feng Xie
Collaborative Innovation Center of Advanced Nuclear Energy Technology, Key Laboratory of Advanced Reactor Engineering and Safety of Ministry of Education, Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China
Jie Ma
School of Physics and Electronics Engineering, State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University, Taiyuan 030006, China
A series of exohedral actinide borospherenes, An&Bm, and endohedral borospherenes, An@Bn (An=U, Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40), have been characterized by density functional theory calculations. The electronic structures, chemical bond topological properties and spectra have been systematically investigated. It was found that An@Bn is more stable than An&Bn in terms of structure and energy, and UB36 in an aqueous solution is the most stable molecular in this research. The IR and UV-vis spectra of An&Bm and An@Bn are computationally predicted to facilitate further experimental investigations. Charge-transfer spectroscopy decomposes the total UV-Vis absorption curve into the contributions of different excitation features, allowing insight into what form of electronic excitation the UV–Vis absorption peak is from the perspective of charge transfer between the An atoms and borospherenes.
