Thegeometry structures of six selected model systems 2,6-dithienyl acene oligomer(nDTA,n=0-5)are optimized by means of DFT methods with B3LYP functional at 6-31G* basis set level.

• 应用密度泛函理论B3LYP方法在6-31G(d)基组水平上计算了系列2,6-二噻吩基并苯齐聚物(nDTA,n=0-5)。