The Band Structure of One-Dimensional (Tetrazaporphyrinato) - Cobalt(II)
In the last paragraph, IV.3, we have used an ensemble averaged tight-binding variant for the analysis of spatial symmetries encountered in crystal orbital wave functions of partially oxidized 1D systems with narrow dispersions. The oxidized states of the considered 1D chains were always characterized by occupation patterns with an uneven electron-number per supposed unit cell. In this section band structure data of (tetrazaporphyrinato)Co(II), Co(tp), are presented. Also the simplest stoichiometric unit of Co(tp) contains an uneven number of electrons. The repeat-unit considered in this analysis is a single Co(tp) fragment. The relative stabilities of insulating (Mott) and metallic configurations are investigated as a function of the widths of the half-filled dispersion.
KeywordsNarrow Dispersion Occupation Pattern Insulate Ground State Band Occupation Extended Unit Cell
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