Theoretical Study on the Structure and Spectral Characteristics of Three Boron‐Doped Fullerene C₂₇B Isomers and Their Newly Synthesized Uranium‐Embedded Derivatives

The ground-state electronic/geometrical structures of the three C₂₇B fullerene isomers and the corresponding parental carbon cage T_d-^#2C₂₈, as well as the respective embedded derivatives U@C₂₇B have been calculated at the density functional theory level. The three isomers of C₂₇B are identified by theoretical simulations of X-ray photoelectron spectroscopy (XPS), near-edge X-ray absorption fine structure spectroscopy (NEXAFS). After boron atom doping, effective changes in electronic structure and simulated X-ray spectra are observed. Analysis of the interaction between U and fullerenes C₂₇B indicates that this is a co-stabilizing effect resulting from the coexistence of ionic and covalent bonds. This study can contribute valuable information for further experimental and theoretical research on the freshly synthesized doped fullerenes and their derivatives through the combination of XPS and NEXAFS.