,Density functional study on the bimetallic TimZrn (n+m≤5) clusters and their interactions with H2

• 作 者: Ge Zhang Yong Sheng
• 机 构: College of Materials Science and Engineering,Sichuan University,Chengdu 610065,China
• 出 处: 中国物理B（英文版）
• 发表日期: 2018年9期
• 关键词: density functional theory bimetallic cluster hydrogen chemisorption

Equilibrium geometries,stabilities,and electronic properties of small TimZ(n+m≤5)clusters were investigated using the density functional method.The ground states were determined,and it was found that the larger clusters and those consisting of more Zr atoms are more stable.The electronic properties of the clusters were discussed based on HOMO-LUMO gaps,vertical ionization potentials(VIP),and vertical electron affinities(VEA).Furthermore,we studied the interactions between those clusters and molecular hydrogen,and found that in all the cases dissociative chemisorptions occurred.According to the chemisorption energies,the pure Zr clusters are relatively more active towards H2 when com-pared with the others except Ti3Zr,which shows the highest activity.The magnetic moments of TimZ and TimZH2 were also compared,and the results show that the hydrogenated clusters have the same or decreased total magnetic moments with respect to the bare clusters except for Ti3Zr2.