论文部分内容阅读
用从头算和静电势方法研究了光电转换模拟体系C_6H_7N+C_6H_8N~+中的分子间电荷转移。通过计算分子间的静电势分布,确定了电子在分子间运动所需穿透势垒的特性,对电子穿透几率及穿透弛豫时间等参数作了理论预测并研究了外接基团的影响。在分子间距d=0.35nm时,穿透几率P=2.94×10~(-4),穿透弛豫时间τ=3.4×10~(-10)s,在此情况下,由模型分子组成的截面积为10×1mm~2的多层分子膜,在光照条件下可能产生的理论光电流为0.28A。
The charge transfer between molecules in C_6H_7N + C_6H_8N ~ + system was studied by ab initio method and electrostatic potential method. By calculating the distribution of electrostatic potential between molecules, we determine the properties of the penetrating barrier required for the movement of electrons between molecules, predict the parameters of electron penetration probability and penetration relaxation time, and study the influence of external groups . At the molecular distance d = 0.35nm, the penetration probability is P = 2.94 × 10 -4, and the relaxation time τ is 3.4 × 10 -10 s. In this case, The cross-sectional area of 10 × 1mm ~ 2 multilayer molecular film, in the light conditions may produce theoretical photocurrent of 0.28A.