期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 13, 期 45, 页码 20086-20090出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp22689d
关键词
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Ab initio investigation of multiplet spectrum of lanthanides in archetypal coordination geometries shows an unexpected regular structure consisting of (i) mirror symmetry of anisotropic magnetic properties of doublet states, (ii) high magnetic axiality of low-lying and high-lying doublets, comparable to complexes with ideal axial symmetry, and (iii) the strong rotation of the anisotropy axes of individual doublets. The obtained high axiality of the ground doublet states explains the SMM behaviour of low-symmetry lanthanide complexes.
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