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采用密度泛函理论(Density Function Theory)中的B3LYP方法,在Lanl2dz赝势基组水平上对(PtnMn)±,0(n=1~5)团簇的几何构型进行了全优化,并对基态的能级以及磁性进行了研究.结果表明:PtMn掺杂团簇的自旋多重度比较高,这种性质跟纯Mn团簇相似.并且发现一般情况下Mn原子参与成键数越多,结构越稳定,在成键数相同的情况下,成键的平均键长越短越稳定;其次(PtnMn)±,0团簇的所有稳定结构都表现为铁磁性耦合;掺杂一个Mn原子后的团簇磁性大大增强,磁矩主要来源于未满的d壳层电子,且Mn原子上的局域磁矩远大于Pt原子.随着Pt原子个数的增加,Mn原子的局域磁矩变化不大,但团簇的总磁矩渐渐增大.
The geometries of (PtnMn) ±, 0 (n = 1 ~ 5) clusters at the Lanl2dz pseudopotential group were fully optimized by B3LYP method in Density Function Theory. The results show that the spin multiplicity of PtMn-doped clusters is relatively high, which is similar to that of pure Mn clusters. It is found that the more Mn atoms participate in the formation of bonds, The more stable the structure, the shorter the average bond length becomes, the more stable the bond length becomes. In the second order (PtnMn) ±, all the stable structures of 0 cluster show ferromagnetic coupling. After doping one Mn atom , The magnetic moment of the cluster is greatly enhanced, the magnetic moment mainly comes from the under-lying d shell electrons, and the local magnetic moment on the Mn atom is much larger than that of Pt atom. As the number of Pt atoms increases, the local magnetic moment Little change, but the total magnetic moment of the cluster gradually increased.