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Quantum chemistry study on B32 and B32H2–32 |
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| Authors: | Gu Feng-Long Li Qian-Shu Tang Au-Chin |
| Abstract: | The structures of B32 and B32H2–32 with Ih symmetry have been investigated by means of ab initio calculations at STO-3G level. The relationship between molecular orbitals of them has been analyzed and their bonding properties have been discussed. Then the possibility of their existence, as well as the similarity and difference between B32 (B32H2–32) and C60 (C60H60) have been inferred. |
| Keywords: | Ab initio calculation B32 and B32H2– 32 |