化学刺激寻址的电分子开关
Electrical molecular switch addressed by chemical stimuli
摘要：
我们证明了苯并双咪唑分子质子化后的电导开关依赖于侧链官能团。质子化的H-取代的分子显示出比中性分子更高的电导（Gpro>Gneu），而对于由氨基-苯基基团横向官能化的分子观察到相反的（Gneu>Gpro）。这些结果被证明在不同的尺度长度：自组装单层，微小的纳米点分子结和单分子。从头计算结果表明，对于H-取代的分子，Gpro>Gneu的结果是由LUMO-HOMO能隙的减小所正确解释的，而对于氨基-苯基官能化的分子，Gneu>Gpro的结果是与HOMO的移动一致的，这降低了费米能级处的态密度.
英文摘要：
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.
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