含过渡金属线性高聚物电子结构的CNDO/2—CO法计算 Ⅰ.双板块金属夹心高聚物,夹心铁双聚省

Electronic Structure Calculations on Linear Polymers Containing Transition Metal Atoms Using CNDO/2-CO Method I.Double-Decker Polymetal Sandwich Compound, Fe_nbis(polyacene)

本文将CNDO/2—CO方法扩展到含过渡金属原子线性高聚物的计算,推导了新增的矩阵元计算公式,并根据公式实现了程序化,得到适合金属夹心高聚物电子结构计算的程序.应用改编的程序,我们计算了夹心铁双聚省的电子结构和性质(如能带,带隔和带宽等).计算结果表明,夹心铁双聚省结构比聚省板块稳定,可能稳定存在,它将是比聚乙炔本征导电性好的半导体,并易于p型掺杂.通过对能带结构和晶体轨道的分析,认为FE的d轨道和聚省板块C的p轨道的相互作用,是使体系结构稳定和具有导电性的决定因素.

In the present paper, we have extended the CNDO/2-CO method to perform calculations on linear polymers containing transition metal atoms.The formulas for additional matrix elements are derived and programmed for the electronic structure calculations on polymetal sandwich compounds.As an illustration, we have applied the extended CNDO/2-CO method to calculate the electronic structure and properties (such as energy bands, energy gap, bandwidths, and so forth) of Fe_nbis(polyacene). The conclusions drawn from the results of calculations are: Fe_nbis (polyacene) should be more stable than polyacene decker, so it may exist, and it will be a semiconductor p-type doping.