Dissociation of H-2 on Al-7(-) cluster studied by ab initio calculations

作者：Li Wen Jie; Yang Hui Hui; Chen Hong Shan^*

来源：Acta Physica Sinica, 2013, 62(5): 053601.

DOI：10.7498/aps.62.053601

• Al-7(-)
• H-2
• dissociative adsorption
• ab initio calculation

With the accurate ab initio method, the adsorption and dissociation process of H-2 molecule on Al-7(-) cluster anion are investigated. The stable structures of molecular adsorption and dissociative adsorption are confirmed. The photoelectron spectra of different structures are further analyzed. The calculations indicate that the adsorption of H-2 on Al-7(-) is weak physical adsorption with the adsorption energy about 0.02 eV. The investigation of the dissociation process shows that the energy barrier of dissociation is about 0.75 eV. The densities of states of the Al-7(-) cluster and the dissociative adsorption complex Al7H2- are in good agreement with those obtained by the photoelectron spectroscopy. It suggests that H-2 can be dissociated when it is absorbed on Al-7(-) anions produced by laser ablation.

• 出版日期2013
• 单位西北师范大学