Electronic Structure Study of the [Ag−Ag]4−, [Au−Au]4−, and [Hg−Hg]2− Zintl Anions in the Intermetallic Compounds Yb3
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- 作者：Jü ; rgen Kö ; hler ; Myung-Hwan Whangbo
- 刊名：Chemistry of Materials
- 出版年：2008
- 出版时间：April 22, 2008
- 年：2008
- 卷：20
- 期：8
- 页码：2751 - 2756
- 全文大小：2457K
- 年卷期：v.20,no.8(April 22, 2008)
- ISSN：1520-5002
文摘
The chemical bonding of the M2 dimers (M = Ag, Au, Hg) present in Yb3Ag2, Ca5Au4 and Ca3Hg2 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 M2 dimers (M = Ag, Au, Hg) of Yb3Ag2, Ca5Au4 and Ca3Hg2 are present as [Ag−Ag]4−, [Au−Au]4−, and [Hg−Hg]2− Zintl-anions, respectively, in these compounds in which the M2 dimers have a single bond formed by the pσ−pσ 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.