A Systemic Insight into Exohedral Actinides and Endohedral Borospherenes: An&B(m) and An@B(n) (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 UB(36) 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.