Pt_nNi_m（n＋m=7,n,m≠0）团簇结构稳定性与磁学性质

摘要

All the possible geometry structures of PtnNim（n＋m=7,n,m≠0） clusters are optimized by density functional theory（B3LYP） at the LANL2DZ level.Their ground state structures are obtained from structures optimization and its stability and magnetism are studied.The calculated results show that all the ground state structures of PtnNim clusters are cube structures,whose symmetries is lower and multiplets is higher.Pt5Ni2 is the most stable one of PtnNim clusters.From magnetic analysis,we can see the total mag-netic moment of Pt2Ni5 cluster is the largest,while the Pt5Ni2 cluster is the smallest.Local magnetic mo-ments of the atoms at the symmetrical position are equal,and Ni atom plays a leading role in magnetism of the binary PtnNim clusters.%采用密度泛函理论（DFT）中的杂化密度泛函B3LYP方法在LANL2DZ基组水平上对PtnNim团簇的各种可能构型进行了几何结构全优化,得出了它们的基态构型,并对其稳定性和磁学性质进行了计算研究.研究结果表明：PtnNim团簇的基态结构都为立体结构,对称性较低,多重度较高,Pt5Ni2团簇的稳定性最好;从磁性上看,Pt2Ni5的总磁矩最大,Pt5Ni2的总磁矩最小,对称原子的局域磁矩是相等的,Ni原子在掺杂团簇的磁性中起主导作用.