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• W2003642092 abstract "Abstract The band structure of bisglyoximato nickel(II) has been studied as a function of the unit cell dimension ( c ) in a staggered and an eclipsed chain conformation by means of crystal orbital (CO) calculations based on the tight-binding approximation. The crystal Hamiltonian is a semiempirical Hartree-Fock (HF) self-consistent field (SCF) operator developed in the framework of the INDO formalism. c has been modified in the interval between 3.0 and 4.2 A, numbers that are typical for metallomacrocycles of the 3d series. The dispersion curves for metal 3d and ligand bands, the density of states distributions, charge reorganizations and the nature of intercell interactions are studied as a function of the separation between the bisglyoximato moieties. The width of the ligand bands is continuously reduced with increasing c values. This simple e( k ) pattern is not found for the “Ni 3d bands” of the low-dimensional material. The weak NiNi overlap in comparison to metal-ligand interactions of the intracell and intercell type leads to a complicated relation between the energetic width of the Ni 3d states and the unit cell dimension c . The character and the shape of the filled Ni 3d bands are analyzed in detail and are compared with the results of band structure calculations on one-dimensional materials with 5d centers (e.g. Krogmann's salt) that show broad dispersions for the metal bands. Physical phenomena in materials with injected (3d) holes, that must be expected as a result of the narrow metal bands, are shortly discussed. The interaction energies between atoms in neighbouring unit cells are decomposed into Coulomb, resonance and exchange contributions. The electrostatic potentials exceed the covalent resonance interactions as well as the exchange coupling. The interaction energy between the Ni centers is highly repulsive. General rules are formulated that give some insight into modification of the electronic structure of organometallic polymers in the 3d series as a function of the lattice spacing." @default.
• W2003642092 created "2016-06-24" @default.
• W2003642092 creator A5050373267 @default.
• W2003642092 date "1984-07-01" @default.
• W2003642092 modified "2023-09-26" @default.
• W2003642092 title "Solid state phase transitions in linear transition metal polymers: Variations of the unit cell dimension in bisglyoximato nickel (II)" @default.
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• W2003642092 doi "https://doi.org/10.1016/0378-4363(84)90012-3" @default.
• W2003642092 hasPublicationYear "1984" @default.
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