Magnetic properties of cluster Co2Mo2P3 based on density functional theory
To explore the magnetic properties of the amorphous alloy Co-Mo-P ternary system at the microscopic level,spatial structures of the cluster Co2Mo2P3 were designed based on topological principles.Density functional theory was employed to optimize and analyze the designed configurations at the B3LYP/Lanl2dz level,and eight stable configurations were obtained,including four doublets and four quadruplets.Microscopic theoretical analyses of atomic orbital single-electron distributions,electron spin magnetic moments and spin density were performed using Gaussian09 and Multiwfn software.The results indicate that s and p orbitals contribute minimally to the cluster's magnetism due to fewer single electrons.Notably,single α electrons in the d orbitals contribute significantly to the cluster's magnetism,with Co being the primary contributing atom.Both s and p orbitals exhibit variations in the spin directions of α and β electrons.The spin direction of electrons in the s orbitals changes at a specific point,while the d orbitals maintain a constant spin direction,similar to the behavior observed in the p orbitals.The poorest symmetry in spin density was observed in the d orbitals.
cluster Co2Mo2P3magnetismdensity functional theoryspin density
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