2008/03/25 by Jürgen Köhler, Myung‐Hwan Whangbo · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Inorganic Chemistry and Materials #Iron-based superconductors research #Rare-earth and actinide compounds
paper · doi:10.1021/cm703590d
openalex publication_date 2008/03/25 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/22
The chemical bonding of the M 2 dimers (M = Ag, Au, Hg) present in Yb 3 Ag 2, Ca 5 Au 4 and Ca 3 Hg 2 was examined on the basis of first principles electronic band structure calculations. In these compounds, the 6s- and 5d-block bands of M are completely filled while the frontier levels of M are given by partially filled 6p-block bands such that the transition metal atoms M are best described as anions with electron configuration (5d) 10 (6s) 2 (6p) 1 . Thus, the M 2 dimers (M = Ag, Au, Hg) of Yb 3 Ag 2, Ca 5 Au 4 and Ca 3 Hg 2 are present as [Ag−Ag] 4−, [Au−Au] 4−, and [Hg−Hg] 2− Zintl-anions, respectively, in these compounds in which the M 2 dimers have a single bond formed by the p σ −p σ interaction between the 5p and 6p orbitals of M atoms. The anions of late transition metal elements are different from those of late main group elements in their tendency for covalent bond formation.