THE CONTINUOUS MULTIPLE CENTRE d-pπBOND IN SOLID STATE (Ⅰ) Band Structure And Metallic Behavior in TaPtTe_5 Type Compounds

摘要

In this paper, we propose a new type of bond, continuous multi-centered d-pn bond on the basis of the Extended Huckel Tight-Banding Calculation and SCC-EHMO calculation for TaPtTe5 and its iso-structural compounds with infinite continuous structrue. The results show that the d-pπbonds which are mainly responsible for the metallic properties are very strong and dispersive. The ΔE, the energy gap between half-filled band block and the unoccupied band block is closely related to the conductivity. The conductivity of TaPdTe5 and NbPtTe5 is predicted. The perturbations between Te atoms in intralayer and interlayer are discussed.