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Prediction Of Structure Candidates For Simple Ionic Compounds Using Global Optimisation

Published online by Cambridge University Press:  10 February 2011

J. C. Schön and
M. Jansen
J. C. Schön
Affiliation:
Institut fur Anorganische Chemie, Universität Bonn, Gerhard-Domagk-Str. 1, D-53121 Bonn, Germany, e-mail: unc419@ibm.rhrz.uni-bonn.de
M. Jansen
Affiliation:
Institut fur Anorganische Chemie, Universität Bonn, Gerhard-Domagk-Str. 1, D-53121 Bonn, Germany, e-mail: unc419@ibm.rhrz.uni-bonn.de
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Abstract

A method is presented that allows, in principle, the prediction of the existence and structure of (metastable) compounds. We show the results of this approach for two examples of binary and ternary ionic compounds that have not been synthesized yet, but should stand a fair chance of being kinetically stable.

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References

REFERENCES

1. Schön, J. C., Jansen, M., Angew. Chemie (Int. Ed.), 108 (35), (1996), 1358 (1286)Google Scholar
2. Schön, J. C, Jansen, M., in Pauling's Legacy - Modern Modelling of the Chemical Bond. Eds. Maksie, Z. B., Orville-Thomas, W.J., (Elsevier, New York, in press)Google Scholar
3. Pisani, C., Dovesi, R., Roetti, C., Hartree-Fock ab-initio Treatment of Crystalline Systems. (Springer, Heidelberg, 1988)Google Scholar
4. Callaway, J., Quantum Theory of the Solid State. (Acad. Press, New York, 1974)Google Scholar
5. Kirkpatrick, S., Gelatt, C. D. Jr, Vecchi, M. P., Science, 220, (1983), 671 Google Scholar
6. Schön, J. C, Jansen, M., Comp. Mater. Sci., 4, (1995), 43 Google Scholar
7. Schön, J. C., Ber. Bunsenges., 100, (1996), 1388 Google Scholar
8. Schön, J. C., Putz, H., Jansen, M., J. Phys. Cond. Matter, 8, (1996), 143 Google Scholar
9. Hannemann, A., Hundt, R., Schön, J. C., Jansen, M., subm. Acta Crystallogr. AGoogle Scholar
10. Putz, H., Schön, J. C., Jansen, M., subm. J. Solid State Chem.Google Scholar
11. deLeeuw, S. W., Perram, J. W., Smith, E. R., Proc. Roy. Soc. A, 373, (1980), 27 Google Scholar
12. Jansen, M., Schön, J. C., subm. Z. Anorg. Allgem. Chem.Google Scholar
13. Stoneham, A. M., Handbook of Interatomic Potentials. I. Ionic Crystals (preprint, 1981)Google Scholar
14. Catlow, C. R. A., Beli, R. G., Gale, J. D., J. Mater. Chem., 4, (1994), 781 Google Scholar
15. Pannetier, J. et al., Nature, 346, (1990), 343 Google Scholar