A density functional theory calculation on lanthanide monosulfides

Yi Luo, Xiaohong Wan, Yuki Ito, Seiichi Takami, Momoji Kubo, Akira Miyamoto

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26 Citations (Scopus)


Density functional calculations have been performed on several lanthanide monosulfide molecules, LnS (Ln = La, Ce, Eu, Gd, Yb and Lu). In agreement with experimental data, our theoretical results suggest that some estimated data for LnS molecules should be revised. Compared with 5d14fn (n = 0, 1, 7, 14) configurations of free Ln atom, 5d04fm (m = 7, 14) configurations resulted in lower dissociation energy and vibration frequency, as well as larger hardness of LnS molecules. The calculated lanthanide contraction of 0.1 Å for LnS molecules is consistent with the rigidity of Ln-S bond. With the effect of 5d0 and 5d1 configurations, the binding behaviors of Ln-4f orbital were discussed in LnS molecules.

Original languageEnglish
Pages (from-to)197-206
Number of pages10
JournalChemical Physics
Issue number2
Publication statusPublished - 2002 Sept 1


  • Density functional theory
  • Electron configuration
  • Lanthanide monosulfides


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