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Description of the ground state electronic structures of Cu2O, Cu2S, Ag2O and Ag2S

✍ Scribed by David A. Dixon; James L. Gole

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 435 KB
Volume: 189
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85220-5

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✦ Synopsis

The electronic structures of the copper and silver oxides CuaO, Cu*S, Ag,O and Ag,S have been calculated in the local density functional approximation.

The structures closely resemble an O-or S-bridging an M $ as shown by the geometries and the charge distributions.

The symmetric stretch frequency exceeds that of the asymmetric stretch as well as the stretch in the free diatomic. The electronic structures of the oxides and sulfides are similar with the HOMO having most of its density on the oxygen or sulfur. The predicted ionization potentials are also similar.

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