| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9578199 | Chemical Physics Letters | 2005 | 7 Pages |
Abstract
In the present study, we have calculated the structures, energies of barrelene, the boron-nitrogen (BN) analog of barrelene and their hydrogenated products by using the B3LYP/cc-pVTZ method. The G3MP2B3 method is further employed to calculate the heats of formation and heats of hydrogenation for these species. The stepwise heats of formation of BN-barrelene are found to be much smaller than those of barrelene. The heats of hydrogenations of the second step and the third step of BN-barrelene are small. This indicates that BN-barrelene and its hydrogenated products might be potential hydrogen-storage compounds.
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Authors
Jianguo Zhang, Shaowen Zhang, Qian Shu Li,