Abstract
The band structure of tetrathiosquaratonickel(II), TTSqNi, is studied in the framework of the crystal orbital formalism based on the tight-binding approximation. Computational background is an improved semiempirical INDO model for transition metal compounds. The metal-ligand-metal arrangement in the direction of the stacking axis prevents the formation of broader energy bands. The calculated values for the bandwidth of the filled and empty valence bands are found between ca. 0.1 eV and 1.0 eV. Valence and conduction bands of the polymer are ligand π π ∗ functions with negligible Ni 3d admixtures. Various ligand π and sulfur lone-pair bands are predicted on top of the four occupied Ni 3d bands of the square-planar d 8 center. Strong electron-lattice interactions are expected for the conduction processes in the rather narrow (0.13 eV) conduction band.
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