Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 116, Issue 6, Pages 421-427Publisher
WILEY
DOI: 10.1002/qua.25056
Keywords
boron cages; geometry and stability; relative stability; HOMO orbitals; DFT
Categories
Funding
- 973 fund of Chinese Ministry of Science and Technology [2010CB934504]
- National Natural Science Foundation of China [11179035]
- Yong teacher training Program of Shanghai Education committee as well as Physical electronics disciplines [12XKJC01]
Ask authors/readers for more resources
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. (c) 2015 Wiley Periodicals, Inc.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available