Wang, ZG (reprint author), Jilin Univ, Inst Atom & Mol Phys, Changchun 130012, Peoples R China.
; Wang, ZG (reprint author), Jilin Univ, Jilin Prov Key Lab Appl Atom & Mol Spect, Changchun 130012, Peoples R China.
; Zhang, W (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
; Wang, ZG (reprint author), Jilin Univ, Inst Theoret Chem, Changchun 130023, Peoples R China.
文章类型:
期刊文献
英文摘要:
To understand the confined nature of rare gases in endohedral metallofullerenes (EMFs) encapsulating actinide metals, here we study the interaction between a He atom and uranium metallofullerene U@C-60 in a UHe@C-60 system, using density functional theory (DFT). Analysis of the electron density indicates no observable electron clouds overlap between the He atom and U atom/fullerene cage. Direct contributions from the atomic orbitals to molecular orbitals (MOs), show that the 1s shell electrons of the He atom account for >1% contribution to only three MOs, and they are all far beneath the frontier molecular orbitals. Furthermore, the modulations of the He atom on the UV-Vis, infrared and Raman spectra are almost negligible. Our work highlights the high stability of the He atom in the actinide metallofullerenes, and it can also help to understand the interaction between fission products of actinide elements and the synthesizing process of EMFs.
