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采用密度泛函理论方法系统地研究了由不同结构转变方式引发的一系列光致变色分子在用于分子开关时的电子输运性质.对各种分子结构转变前后的最高占据轨道(HOMO)与最低空轨道(LUMO)的能级间隙(HLG)、前线轨道的空间分布、电子透射谱和投影电子态密度(PDOS)谱进行了计算和讨论.结果表明,相似的结构转变方式通常造成分子具有相似的电流开关性质,这与分子的共轭程度又有一定的关系.比较各种分子的电流开关比后发现偶氮苯结构单元具有最大的电流开关比.
Density functional theory (DFT) was used to systematically study the electron transport properties of a series of photochromic molecules induced by different structural transitions when used in molecular switching. For all kinds of molecular structures, the highest occupied molecular orbital (HOMO) The energy gap (HLG), the spatial distribution of the frontier orbital, the electron transmission spectra and the projected electron density of states (PDOS) spectra of LUMO have been calculated and discussed. The results show that similar structural transitions usually result in the formation of Similar to the nature of the current switch, which has a certain relationship with the degree of conjugation of the molecule.Comparing the current switching ratios of various molecules, it was found that the azobenzene structural unit has the largest current switching ratio.