Ru13原子簇基态的磁性

采用离散变分局域自旋密度泛函方法，研究了三种可能的高对称几何构型的由１３个钌原子组成的Ru₁₃原子簇的电子结构．结果表明，所有具有不同对称性的Ru₁₃原子簇在它们各自的平衡位置处都有两重磁性解，从能量上看，每一种构型的低自旋解都比高自旋解更为稳定．基态原子簇为Ｉ_hRu₁₃原子簇，具有４μ_B的磁矩，或每个原子具有０.３１μ_B的磁矩．这与实验测得的Ru₁₃原 关键词：

THE MAGNETIC PROPERTIES OF THE GROUND STATE OF Ru13 CLUSTER

The electronic structures of 13-atom Ru clusters with three possible high-symmetry geometries have been studied using the discrete-variational local-spin-density-functional method. The results indicata that all clusters with different symmetry at their equilibrium configuration have two magnetie solutions, and the low-spin solutions of the clusters are energetically more stable than the high-spin solutions of the clusters for each kind of symmetry. The ground state is the Ｉ_hRu₁₃ cluster, and has the magnetic moment of ４μ_B, or ０.３１μ_B per atom, which is in good agreement with the upper limit of experimental observation, ０.２９μ_B per atom. The reason for the contradiction of the magnetic moments between previous theory and experiment is that multiple magnetic solutions exist for the Kohn-Sham equations. The calculated results are compared and discussed with those of the previous theory. The real geometry of the Ru₁₃ cluster is suggested to be a distorted icosahedron.