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Title of Journal: Bull Mater Sci

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Abbravation: Bulletin of Materials Science

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Springer-Verlag

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DOI

10.1002/malq.19830290602

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0973-7669

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Effect of coordination on bond properties A first

Authors: Jaita Paul Shobhana Narasimhan
Publish Date: 2008/09/04
Volume: 31, Issue: 3, Pages: 569-572
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Abstract

We have used density functional theory to obtain the binding curves for a variety of hypothetical periodic structures of Al Si Pb Sn and Au Upon examining the resulting database of results for equilibrium bond lengths and radial force constants within a nearestneighbour model we find that both decrease smoothly as coordination is reduced The effect of dimensionality appears to be small We find that the force constants at equilibrium vary as the inverse eighth power of the equilibrium bond length We also find evidence that the force constants are sensitive only to the bond length and not to the coordination number We believe these results will be useful in formulating interatomic potentials eg for nanosystems

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