论文标题
化学刺激解决的电分子开关
Electrical molecular switch addressed by chemical stimuli
论文作者
论文摘要
我们证明了质子化时苯并双（咪唑）分子的电导转换取决于侧向官能团。质子化的H取代分子比中性分子（GPRO> GNEU）显示出更高的电导率，而对于通过氨基苯基侧面功能化的分子，观察到相反的（Gneu> gpro）。这些结果以各种规模的长度证明：自组装单层，微小的纳米分子连接和单分子。从Ab-Initio理论计算中，我们得出结论，对于H叠加的分子，通过减少Lumo-Homo间隙的减少来正确解释GPRO> GNEU，而对于氨基 - 苯基结构化的分子，结果gpro的结果与Homo的变化是一致的。
We demonstrate that the conductance switching of benzo-bis(imidazole) molecules upon protonation depends on the lateral functional groups. The protonated H-substituted molecule shows a higher conductance than the neutral one (Gpro>Gneu), while the opposite (Gneu>Gpro) is observed for a molecule laterally functionalized by amino-phenyl groups. These results are demonstrated at various scale lengths : self-assembled monolayer, tiny nanodot-molecule junction and single molecules. From ab-initio theoretical calculations, we conclude that for the H-substituted molecule, the result Gpro>Gneu is correctly explained by a reduction of the LUMO-HOMO gap, while for the amino-phenyl functionnalized molecule, the result Gneu>Gpro is consistent with a shift of HOMO, which reduces the density of states at the Fermi energy.
