Theoretical study of geometry and electronic properties of medium-sized doped clusters Li2Bn0/- (n=1-12)

被引：3

作者：

Wang, Ying Ying ^{[1
]}

Yuan, Yu Quan ^{[1
]}

Li, Yuan Yuan ^{[1
]}

Yang, Hang ^{[1
]}

Gao, Jia Hui ^{[1
]}

Chen, Guo Li ^{[1
]}

Hu, Yan Fei ^{[1
,2
]}

Yang, Jing ^{[1
]}

机构：

[1] Sichuan Univ Sci & Engn, Sch Phys & Elect Engn, Zigong 643000, Peoples R China

[2] Chengdu Univ Technol, Coll Math & Phys, Dept Appl Phys, Chengdu 610059, Peoples R China

来源：

EUROPEAN PHYSICAL JOURNAL D | 2023年 / 77卷 / 06期

关键词：

DENSITY-OF-STATES; BORON CLUSTERS; AB-INITIO; HYDROGEN STORAGE; BUILDING-BLOCKS; PLANAR; SUPERATOMS;

D O I：

10.1140/epjd/s10053-023-00668-8

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

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 B-n 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.

引用

页数：17

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