单分子层中的电整流理论
Theory of electrical rectification in a molecular monolayer
摘要：
采用从头算和自洽紧束缚方法计算了三氰基醌二甲亚胺（C16 H33 Q-3CNQ）在铝或金电极间的LB膜的电流-电压特性.整流电流取决于LUMO和HOMO相对于电极费米能级的位置，如在Aviram-Ratner机制中，但也取决于静电势的分布，其对分子的电活性部分位于单层中的位置极其敏感。第二种效应可以产生与阿维拉姆-拉特纳预测相反的方向的校正。
英文摘要：
The current-voltage characteristics in Langmuir-Blodgett monolayers of γ-hexadecylquinolinium tricyanoquinodimethanide (C16H33Q-3CNQ) sandwiched between Al or Au electrodes is calculated, combining ab initio and self-consistent tight binding techniques. The rectification current depends on the position of the LUMO and HOMO relative to the Fermi levels of the electrodes as in the Aviram-Ratner mechanism, but also on the profile of the electrostatic potential which is extremely sensitive to where the electroactive part of the molecule lies in the monolayer. This second effect can produce rectification in the direction opposite to the Aviram-Ratner prediction.
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