التفاصيل البيبلوغرافية
| العنوان: |
Ab initio investigation of hydrogenation of (BN)16: A comparison with that of (BN)12 |
| المؤلفون: |
Cui, Xiao-Ying1,2, Yang, Bin-Sheng1, Wu, Hai-Shun2 wuhs@mail.sxtu.edu.cn |
| المصدر: |
Journal of Molecular Structure: THEOCHEM. Feb2010, Vol. 941 Issue 1-3, p144-149. 6p. |
| مصطلحات موضوعية: |
*DENSITY functionals, *MOLECULAR orbitals, *HYDROGENATION, *MOLECULAR structure, *BINDING energy, *HYDROGEN, *OPTICAL isomers, *GIBBS' free energy |
| مستخلص: |
Abstract: The hydrogenation of B16N16 cage has been studied using ab initio molecular orbital theory with B3LYP/6-31G(d) method. The structure characters of the most stable B16N16H n (n =2–32) isomers are discussed in detail. The results show that the average binding energies of hydrogenated B16N16 cage are smaller than that of B12N12 cage especially in high hydrogen coverage. The smaller angle distortion and shorter average B–N bond length of B16N16 are the main reason for the smaller average binding energy per H2 of B16N16H n comparing with B12N12H n . Gibbs free energy calculation shows the reaction of B16N16 +16H2 →B16N16H32 will reverse at about 110K, which is lower than the reversing temperature 320K for the reaction of B12N12 +12H2 →B12N12H24. [Copyright &y& Elsevier] |
| قاعدة البيانات: |
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