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Interatomic Forces and Bonding Mechanisms in MgO Clusters

Published online by Cambridge University Press:  16 February 2011

Nancy F. Wright  and
Gayle S. Painter
Nancy F. Wright
Affiliation:
Oak Ridge National Laboratory, POB 2008, Oak Ridge TN 37831-6114
Gayle S. Painter
Affiliation:
Oak Ridge National Laboratory, POB 2008, Oak Ridge TN 37831-6114
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Abstract

We report results from a first-principles local spin density quantum mechanical study of the energetics and elastic properties of a series of magnesium-oxygen clusters of various morphologies. The role of quantum effects, e.g. covalency, in the bonding character of diatomic MgO is determined by comparison of classical and quantum restoring force curves. The dependence of binding properties on geometry and metal to oxygen ratio is determined by comparison of binding energy curves for a series of clusters. Results show that while gross features of the binding curves may be represented by simple interatomic potentials, details require the many body corrections of a full quantum treatment.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 21
Copyright
Copyright © Materials Research Society 1990

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References

REFERENCES

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