作　　者： ; ; ; ;

机构地区： 江苏科技大学发展和改革处高等教育研究所

出　　处： 《分子科学学报》 2009年第3期192-199,共8页

摘　　要： 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 geometrical structures of （PtnMn）^±,0（ n = 1 - 5） clusters comprehensively had been optimized at the B3 LYP/LANL2DZ levels. According to the optimum （PtnMn）^±,0（ n = 1 ～ 5） clusters, we analyzed the energy levels and magnetic properties of the ground states of the （PtnMn）^±,0（ n = 1 ～ 5） clusters. As the results showed： it was similar to Mn clusters that the spin multiplicity of PtMn alloy clusters was comparably high. The more Pt-Mn bonds formed or the shorter the average Pt-Mn bond with the same number of Pt-Mn bonds was, the more stable the cluster was in the most cases. In addition, all the Ptn Mn clusters exhibited ferromagnetic coupling because of the unfilled d-shell electrons, Mn-doped clusters＇ magnetic was stronger than the pure Pt clusters. And the local magnetic moments of Mn was much higher than Pt atom. With the increasing of the number of Pt atoms the total magnetic enhanced, while the local magnetic moments of Mn was almost unchanged.

关 键 词： 团簇 基态结构 磁矩

领　　域： [理学] [理学]