Grosch, G. H. and Range, Klaus-Jürgen (1996) Chemical trends in gold alkali alloys - A DFT-study on stability and charge transfer .2. Gold alkali alloys of the formula MAu(5). JOURNAL OF ALLOYS AND COMPOUNDS, 233 (1-2). pp. 39-43. ISSN 0925-8388, 1873-4669
Full text not available from this repository.Abstract
Gold alkali alloys of the formula MAu(5) have not roused the same interest as the gold alkali alloys of the formula MAu. Only 30 years after their discovery by Kienast and Verma, single crystal data for KAu5 and RbAu5 first became available. Until now all further efforts to synthesize NaAu5 and CsAu5 failed; moreover, there have been no theoretical investigations in these systems. Within the framework of density functional theory (DFT) (with the local density approximation (LDA) and norm-conserving, scalar-relativistic pseudopotentials) we focus our interest on the stability of the class of MAu(5) compounds. For that purpose we consider the experimental and hypothetical compounds with theoretical calculations, by determining the equilibrium unit cell volumes and the lattice constants and by investigating the valence charge transfer. We present results concerning the stability of MAu(5) compounds with special emphasis on the unknown phases NaAu5 and CsAu5.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | STATE; EQUATION; SOLIDS; gold alkali alloys; ab-initio calculations; zero-flux surfaces; valence charge transfer |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Alumni or Retired Professors > Prof. Dr. Klaus-Jürgen Range |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 14 Nov 2023 10:28 |
| Last Modified: | 14 Nov 2023 10:28 |
| URI: | https://pred.uni-regensburg.de/id/eprint/51994 |
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