DSpace Repository

Effect of coordination on bond properties: A first principles study

Show simple item record

dc.contributor.author Paul, Jaita
dc.contributor.author Narasimhan, Shobhana
dc.date.accessioned 2012-02-13T09:11:38Z
dc.date.available 2012-02-13T09:11:38Z
dc.date.issued 2008-06
dc.identifier 0250-4707 en_US
dc.identifier.citation Bulletin of Materials Science 31(3), 569-572 (2008) en_US
dc.identifier.uri https://libjncir.jncasr.ac.in/xmlui/10572/389
dc.description.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 en_US
dc.description.sponsorship Jawaharlal Nehru Ctr Adv Sci Res, Theoret Sci Unit, Bangalore 560064, Karnataka India en_US
dc.description.uri http://dx.doi.org/10.1007/s12034-008-0088-z en_US
dc.language.iso en en_US
dc.publisher Springer en_US
dc.rights © 2008 Indian Academy of Sciences en_US
dc.subject coordination number en_US
dc.subject bond length en_US
dc.subject force constant en_US
dc.subject binding curve en_US
dc.subject density functional theory en_US
dc.subject Pseudopotentials en_US
dc.subject Metals en_US
dc.title Effect of coordination on bond properties: A first principles study en_US
dc.type Article en_US


Files in this item

This item appears in the following Collection(s)

Show simple item record

Search DSpace


Advanced Search

Browse

My Account