Please use this identifier to cite or link to this item: http://lib.jncasr.ac.in:8080/jspui/handle/10572/407
Title: Effect of coordination on bond properties: A first principles study
Authors: Paul, Jaita
Narasimhan, Shobhana
Keywords: coordination number
bond length
force constant
binding curve
density functional theory
Pseudopotentials
Metals
Issue Date: Jun-2008
Publisher: Springer
Citation: Bulletin Of Materials Science 31(3), 569-572 (2008)
Abstract: We have used density functional theory to obtain the binding curves for a variety of hypothetical periodic structures of Al, Si, Pb, So and Au. Upon examining the resulting database of results for equilibrium bond lengths and radial force constants (within a nearest-neighbour 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, e.g., for nanosystems.
URI: http://hdl.handle.net/10572/407
Other Identifiers: 0250-4707
Appears in Collections:Research Articles (Shobhana Narasimhan)

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