1. Theoretical study of geometry and electronic properties of medium-sized doped clusters Li2Bn0/− (n = 1–12).
- Author
-
Wang, Ying Ying, Yuan, Yu Quan, Li, Yuan Yuan, Yang, Hang, Gao, Jia Hui, Chen, Guo Li, Hu, Yan Fei, and Yang, Jing
- Subjects
- *
ORBITAL hybridization , *CHEMICAL bonds , *MOLECULAR orbitals , *DENSITY functional theory , *GEOMETRY - Abstract
In this paper, the geometric structure and physicochemical properties of Li2Bn0/− (n = 1–12) clusters were investigated using CALYPSO structure prediction software in combination with density functional theory at B3LYP/6-311G level. The results suggest that the doping of Li atoms has a significant effect on the ground state geometry of the Bn clusters. The stability changes with the increase in the number of boron atoms. Then two stable ground state structures, Li2B8 and Li2B9−, are selected for further analyzing their molecular orbitals and bonding properties. It is demonstrated that the stability of the Li2Bn0/− (n = 1–12) clusters originates from the s–p hybridization between B–B and Li–B. It is expected that this work can provide some references for future research on boron-based nanomaterials. [ABSTRACT FROM AUTHOR]
- Published
- 2023
- Full Text
- View/download PDF