A Quantum-Chemical Study of Boro-Fullerenes B60H60, B60F30H30, and B60F60

Ofelia B. Ona,Maxime Ferrer,Diego R. Alcoba,Alicia Torre,Luis Lain,Gustavo Massaccesi,Douglas J. Klein,Ibon Alkorta,Jose Elguero,Josep M. Oliva-Enrich

COMPUTATIONAL AND THEORETICAL CHEMISTRY（2023）

引用 0|浏览19

暂无评分

摘要

•The geometrical and electronic structure of two new boro-fullerenes are proposed: B60F30H30 and B60F60.•MEP, atomic charges, bond orders and topological properties are reported.•B60(F30)in(H30)out is an unstable structure.•A Hückeloid model is applied to B60H60.

查看译文

关键词

Boron,Fullerenes,Chemical bond,Electronic structure,DFT

AI 理解论文

溯源树

样例

生成溯源树，研究论文发展脉络

Chat Paper

正在生成论文摘要