AunPd(n=1～5)团簇的第一原理研究

用基于密度泛函理论的第一原理方法研究二元混合团簇AunPd(n=1~5)的稳定结构,得到团簇各种稳定结构的几何构形和对应的电子态,与纯Aun团簇比较研究了混合团簇AunPd(n=1~5)的稳定性.结果表明:AunPd(n=1~5)混合团簇具有多种稳定的异构体,部分异构体具有较高的自旋多重性.在Aun团簇中掺入Pd原子后,Au-Pd间的强相互作用改变了团簇的稳定结构,这种变化随团簇体积的增大而减小.

First principle study on AunPd(n=1～5)clusters

The first-principles method based on density-functional theory has been used to investigate the geometries of the lowest-lying isomers of small AunPd(n=1～5)clusters.The possible stable geometrical configurations with their electronic states are determined,and the stability trend of Pd-doped Aun clusters is compared to that of pure Aun clusters.Several low-lying isomers were dete rmined,and many of them in electronic configurations with a high spin multiplicity.Our results show that the gold palladium interaction is strong enough to modify the known growth pattern of bare gold clusters,and indicate that the smaller distortions as the structures grow in size.