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).

ABSTRACT: 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 dif

SUBMITTER: Li P 

PROVIDER: S-EPMC9500945 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature