ZrnPdm(n＋m≤5)混合团簇的密度泛函研究

A DFT study of Zr_nPd_m(n+m≤5) mixed clusters

在相对论有效原子实势(RECP)近似和密度泛函(B3LYP)方法基础上,优化计算了ZrnPdm(n+m≤5)混合团簇的结构、团簇基态的平均结合能、离解能、最高占据轨道与最低空轨道之间的能级间隙.结果表明,ZrnPdm(n+m≤5)混合团簇成员存在多种异构体,且易于形成密堆积结构;Zr原子与团簇结合得更为紧密,团簇稳定性随Zr数目的增大而增加,在钯中掺入锆可以大大提高合金的稳定性;锆钯混合团簇易得电子,得电子的能力高于纯锆团簇,在钯中掺入锆可以提高合金的化学活性.

The structures of ZrnPdm（n＋m≤5） mixed clusters have been optimized, and their ground state averaged blinding energy, fragmentation,HOMO-LUNO gap have been computed by the Density Functional Theory （DFT） method with Relativistic Effective Core Potential（RECP） in Gaussian 03 program. The results show that the Zr-Pd mixed clusters have many possible isomers, and their stable structures of three dimensions are formed more easily. The results also indicate that the stability of Zr-Pd mixed clusters increases as the number of Zr atoms increase and for the clusters with doped Zr in pure Pd, the stability and chemical activation are enhanced.