DNA分子能带结构与电子态研究

Study on the energy levels and electronic states of DNA molecules

DNA分子链内的巡游电子数与其结构和位形密切相关 ,可变的电子数会导致这类软物质费米面处能带结构的变化 .在紧束缚近似下 ,计入电子 晶格的相互作用 ,计算了DNA分子不同巡游电子数下的能带结构及态密度 。

The itinerancy of π electrons included in DNA molecules is related to their structures and configurations. The variation of the itinerant electrons will affect the band structure of this kind of soft material to some extent. In the frame work of the tight binding model, we calculated the band structure and the electronic density of states of a DNA chain. It was found that the band gap at the Fermi level depends sensitively upon the number of the itinerant electrons. The conductance of the DNA molecule in different orders of duplex pairs with possible combinations was discussed.