Please use this identifier to cite or link to this item: https://libjncir.jncasr.ac.in/xmlui/handle/10572/389
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dc.contributor.authorPaul, Jaita-
dc.contributor.authorNarasimhan, Shobhana-
dc.date.accessioned2012-02-13T09:11:38Z-
dc.date.available2012-02-13T09:11:38Z-
dc.date.issued2008-06-
dc.identifier0250-4707en_US
dc.identifier.citationBulletin of Materials Science 31(3), 569-572 (2008)en_US
dc.identifier.urihttps://libjncir.jncasr.ac.in/xmlui/10572/389-
dc.description.abstractWe 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 nanosystemsen_US
dc.description.sponsorshipJawaharlal Nehru Ctr Adv Sci Res, Theoret Sci Unit, Bangalore 560064, Karnataka Indiaen_US
dc.description.urihttp://dx.doi.org/10.1007/s12034-008-0088-zen_US
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.rights© 2008 Indian Academy of Sciencesen_US
dc.subjectcoordination numberen_US
dc.subjectbond lengthen_US
dc.subjectforce constanten_US
dc.subjectbinding curveen_US
dc.subjectdensity functional theoryen_US
dc.subjectPseudopotentialsen_US
dc.subjectMetalsen_US
dc.titleEffect of coordination on bond properties: A first principles studyen_US
dc.typeArticleen_US
Appears in Collections:Research Articles (Shobhana Narasimhan)

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