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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.
Using the hybrid density functional theory B3LYP method in density functional theory (DFT), the geometrical structures of all possible configurations of PtnNim clusters at LANL2DZ basis set are optimized and their ground state configurations are obtained. The stability and magnetic properties of PtnNim clusters have been calculated and studied.The results show that all the ground-state structures of PtnNim clusters are of three-dimensional structure with low symmetry and high multiplicity, and the stability of Pt5Ni2 clusters is the best. It can be seen that the total magnetic moment of Pt2Ni5 is the largest, the total magnetic moment of Pt5Ni2 is the smallest, the local magnetic moments of the symmetric atoms are equal, and the Ni atoms play a leading role in the magnetic properties of the doped clusters.