A density functional computational investigation on electronic properties of the stable irregular boron fullerenes with 20-56 atoms

作者：Zhao, Run-Ning; Chen, Rui; Gu, Fan; Yuan, Yan-Hong; Han, Ju-Guang^*

来源：International Journal of Quantum Chemistry, 2016, 116(6): 421-427.

DOI：10.1002/qua.25056

• boron cages
• geometry and stability
• relative stability
• HOMO orbitals
• DFT

The various irregular B-n (n=20-56) cages are optimized at the B3LYP/6-311G level. The geometries and electronic properties are systemically discussed. New B-24 and B-28 geometries are revealed. The calculated results show that the number of polygonal vacancies is apparently increased as the size of irregular cages being increased and that the irregular cage configurations with uneven distribution of different sized holes enhances the stabilities of the fullerenelike cages. The magic numbers of stabilities are predicted to be B-48. HOMO and LUMO gaps are discussed. Furthermore, the delocalized orbitals are mainly distributed around the polygonal vacancies of irregular cages and enhance the stabilities of the irregular boron cages.

• 出版日期2016-3-15
• 单位上海电机学院; 中国科学技术大学