Electrons are transported through phenylene-ethynylene oligomer monolayers via localized molecular orbitals.
Electrons are transported through phenylene-ethynylene oligomer monolayers via localized molecular orbitals.
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电子通过局域分子轨道通过亚苯基-亚乙炔低聚物单层传输。
DOI：
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发表时间：
2004
影响因子：
15
通讯作者：
A. Bard
中科院分区：
文献类型：
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作者：
F. Fan;R. Lai;J. Cornil;Y. Karzazi;J. Brédas;Lintao Cai;Long Cheng;Yuxing Yao;D. W. Price;S. Dirk;J. Tour;A. Bard
我们报告的第一个负阈值电位（V（TH）的）之间的良好的相关性导电，电化学电位，和计算的最低未占分子轨道能量在一系列的苯-乙炔基低聚物轴承硫为基础的锚定单元和不同的电活性取代基的中心苯环。理论和电化学结果强烈表明，在i-V曲线中观察到的峰具有真正的分子起源，并且与强烈定位在中心环上的化合物（除了化合物I）的不同未占据分子水平相关。这种局部化可以解释长寿命的自由基-阴离子状态的存在，该状态允许横向电子跳跃并导致电荷捕获和存储。
We report excellent correlations between the first negative threshold potentials (V(TH)s) for electric conduction, electrochemical potentials, and computed lowest unoccupied molecular orbital energies in a series of phenylene-ethynylene oligomers bearing a sulfur-based anchoring unit and different electroactive substituents on the central benzene ring. The theoretical and electrochemical results strongly suggest that the peaks observed in the i-V curves have a true molecular origin and are associated with distinct unoccupied molecular levels of the compounds that are strongly localized on the central ring (except for compound I). This localization might account for the existence of a long-lived radical-anion state that permits lateral electron hopping and leads to charge trapping and storage.