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1998 (1)
1Author    Z. NaturforschRequires cookie*
 Title    Bonding in an Unusual Nickel Carbide  
 Abstract    The bonding in an unusual nickel carbide polymer network synthesized by Musanke and Jeitschko is analyzed using qualitative, band-structure calculations in the framework of extended Hiickel tight-binding theory. The carbide features infinite, one-dimensional, vertex-sharing chains of Ni squares. Each square is centered by a carbon and flanked by C: units. -In this electron-rich polymer, the Ni atoms act as electron acceptors through their s and p orbitals. The orbital interaction schemes reveal that there is little Ni-Ni bonding and essentially no Ni to C2 back-donation. Molecular orbital interaction diagrams of some molecular models are used to describe the bonding in ^[N i^C s]8 -. We also discuss the stability of the planar building block of the polymer, (CNi.;)4"' (which resembles planar CH4) with respect to a "tetrahedral" alternative and we do so for the extended ^ [ N i3C]4-and ^[Ni.^C?]8-chains. In each model case the tetrahedral alternative is favored, and there is no sign of stabilization of a crucial C L4 orbital. Such stabilization is partially achieved through bonding to two Ca axial to the C in the center of the Ni4 ring, but it takes the entire inter-chain calcium network to effect the observed stabilization. 
  Reference    Z. Naturforsch. 53b, 322—332 (1998); received November 4 1997 
  Published    1998 
  Keywords    Carbides, Molecular Orbitals, Electronic Structure, Metal Carbides, Square-Planar Carbon 
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 TEI-XML for    default:Reihe_B/53/ZNB-1998-53b-0322.pdf 
 Identifier    ZNB-1998-53b-0322 
 Volume    53