A density functional computational investigation on electronic properties of the stable irregular boron fullerenes with 20–56 atoms |
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| Authors: | Run‐Ning Zhao Rui Chen Fan Gu Yan‐Hong Yuan Ju‐Guang Han |
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| Affiliation: | 1. Institute of Applied Mathematics and Physics, Shanghai DianJi University, Shanghai, People's Republic of China;2. Commerce Circulation School, Anhui Institute of International Business, Anhui, People's Republic of China;3. National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, People's Republic of China |
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| Abstract: | The various irregular Bn (n=20‐56) cages are optimized at the B3LYP/6‐311G level. The geometries and electronic properties are systemically discussed. New B24 and B28 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 B48. HOMO and LUMO gaps are discussed. Furthermore, the delocalized π orbitals are mainly distributed around the polygonal vacancies of irregular cages and enhance the stabilities of the irregular boron cages. © 2015 Wiley Periodicals, Inc. |
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| Keywords: | boron cages geometry and stability relative stability HOMO orbitals DFT |
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