Details

Autor(en) / Beteiligte

• Cui, Xiao-Ying
• Yang, Bin-Sheng
• Wu, Hai-Shun

Titel

Ab initio investigation of hydrogenation of (BN) 16: A comparison with that of (BN) 12

Ist Teil von

• Journal of molecular structure. Theochem, 2010-02, Vol.941 (1), p.144-149

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2010

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• The hydrogenation of B 16N 16 cage has been studied using ab initio molecular orbital theory with B3LYP/6-31G(d) method. The structure characters of the most stable B 16N 16H n ( n = 2–32) isomers are discussed in detail. The results show that the average binding energies of hydrogenated B 16N 16 cage are smaller than that of B 12N 12 cage especially in high hydrogen coverage. The smaller angle distortion and shorter average B–N bond length of B 16N 16 are the main reason for the smaller average binding energy per H 2 of B 16N 16H n comparing with B 12N 12H n . Gibbs free energy calculation shows the reaction of B 16N 16 + 16H 2 → B 16N 16H 32 will reverse at about 110 K, which is lower than the reversing temperature 320 K for the reaction of B 12N 12 + 12H 2 → B 12N 12H 24.