Dissociation of H2 on carbon doped Al6C cluster

• 作 者: YANGHui-Hui;CHENHong-Shan;
• 机 构: College of Physics and Electronic Engineering, Northwest Normal University, Key Laboratory of Atomic
• 出 处: International Conference on Theoretical and High Performance
• 发表日期: 2013年期

　　The stable isomers of Al6C 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 Al6C and Al7C is studied.The results indicate that doping carbon into aluminum clusters forms strong C-Al bonds and it makes the clusters much more stable.