A density functional theory calculation on lanthanide monosulfides

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

研究成果: Article査読

25 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)197-206
ページ数10
ジャーナルChemical Physics
282
2
DOI
出版ステータスPublished - 2002 9月 1

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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