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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 489
Copyright
Copyright © Materials Research Society 1998

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References

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