A Systemic Insight into Exohedral Actinides and Endohedral Borospherenes: An&Bm and An@Bn (An=U,Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40)

A series of exohedral actinide borospherenes, An&B_m, and endohedral borospherenes, An@B_n (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@B_n is more stable than An&B_n 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&B_m and An@B_n 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.