金属聚炔能带结构与化学键研究──Ⅰ．主链中金属对聚炔能带结构的影响

The Research of the Energy Band Structure and Chemical Bond on the Polyacetylene Including Transition Metal ──Ⅰ.The Metal in the Main Chain Influences the Energy Band Structure of the Polyacetylene

用紧束缚ＥＨＴ晶体轨道方法对含有过渡金属的聚炔化合物［─Ｃ≡Ｃ─Ｍ（ＰＨ_３）_２─Ｃ≡Ｃ─］_ｎ（Ｍ＝Ｐｄ，Ｐｔ，Ｎｉ）及［─Ｃ≡Ｃ─Ｍ─Ｃ≡Ｃ─］_ｎ（Ｍ＝Ｃｕ，Ａｇ，Ａｕ）进行了能带结构计算，发现在费米能级附近的导带或价带都是离域的ｄ－ｐπ键，这些能带对导电性起决定作用。根据重复单元碎片分子轨道和相互作用讨论了能带的组成与碎片分子轨道的相互关系。

The energy band structures of the polyacetylene containing transition metal[─C≡C─M─(PH_3)_2─C≡C─]n(M=Pt, Pd, Ni) and [─C≡C─M─C≡C─]n(M=Cu, Ag, Au) have been calculated by the EHT crystal orbital method. It is found that the conductive band or valence band close to the Fermi energy level is the delocalized d-pπ band.Our research indicates that the d-pπ band has a decisive effect for the polymer conductivity. The relation between the energy band and fragment molecular orbital has been discussed by the interaction of the FMO in the cell.