胺-金连接的单分子结：实验与理论
Amine-Gold Linked Single-Molecule Junctions: Experiment and Theory
摘要：
基于在溶液中断开金点接触时记录的59，000个单独的电导迹线，测量的单分子苯二胺-金结的电导分布在0.0064 G $_{0}$处具有清晰的峰，宽度为$\pm$ 40%。基于密度泛函理论（DFT）的15个不同的结的几何形状的电导计算显示出类似的蔓延。局部结构的差异对电导的影响有限，因为胺-Au键合基序是明确定义的和灵活的。平均计算电导（0.046 G $_{0}$）是7倍大于实验，这表明了超越DFT的多电子校正的重要性。
英文摘要：
The measured conductance distribution for single molecule benzenediamine-gold junctions, based on 59,000 individual conductance traces recorded while breaking a gold point contact in solution, has a clear peak at 0.0064 G$_{0}$ with a width of $\pm$ 40%. Conductance calculations based on density functional theory (DFT) for 15 distinct junction geometries show a similar spread. Differences in local structure have a limited influence on conductance because the amine-Au bonding motif is well-defined and flexible. The average calculated conductance (0.046 G$_{0}$) is seven times larger than experiment, suggesting the importance of many-electron corrections beyond DFT.
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