Keywords: 
• Al?7 /
• H2 /
• 解离吸附 /
• 从头计算

Abstract: With the accurate ab initio method, the adsorption and dissociation process of H2 molecule on Al?7 cluster anion are investigated. The stable structures of molecular adsorption and dissociative adsorption are confirmed. The photoelectron spectra of different struc-tures are further analyzed. The calculations indicate that the adsorption of H2 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 Al7H?2 are in good agreement with those obtained by the photoelectron spectroscopy. It suggests that H2 can be dissociated when it is absorbed on Al?7 anions produced by laser ablation.