Dissociation of H2 on carbon doped Al6C cluster

• 作 者: Hui-Hui Yang Hong-Shan Chen
• 机 构: CollegeofPhysicsandElectronicEngineering,NorthwestNormalUniversity,KeyLaboratoryofAtomicandMolecular
• 出 处: 第十七届全国原子与分子物理学术会议
• 发表日期: 2013年7期

The stable isomers of A16C and Al7C are investigated by using ab initio methods.The influence of carbon doping on the electronic structure and stability of aluminum clusters is analyzed, and the adsorption and dissociation process of H2 molecule on A16C and Al7C is studied.The results indicate that doping carbon into aluminum clusters forms strong C-A1 bonds and it makes the clusters much more stable.