Conductance Behavior of Tetraphenyl-Aza-BODIPYs
Conductance Behavior of Tetraphenyl-Aza-BODIPYs
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DOI：
10.1021/acs.jpcc.9b10232
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发表时间：
2020-03-26
影响因子：
3.7
通讯作者：
Beeby, Andrew
中科院分区：
文献类型：
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作者：
Markin, Andrei;Ismael, Ali K.;Beeby, Andrew
我们研究了具有四个锚基团的分子线形成的单分子结的电导。合成了三种具有四个或两个硫甲基锚基团的四苯基氮杂BODIPY，并利用break-junction-STM测量了它们的单分子电导。使用基于DFT的计算，这些化合物显示出高电导和低电导的组合，这取决于分子在结中的连接性。采用双折射校正来获得校正的HOMO-LUMO间隙，并且使用紧密结合模型（TBM）来突出通过四苯基-氮杂-BODIPY中心单元的pi系统的转运的作用。三个较高电导的几何形状遵循3 > 4 > 2的顺序，这表明它们的电导与锚的数量相关。
We studied the electrical conductance of single-molecule junctions formed from molecular wires with four anchor groups. Three tetraphenyl-aza-BODIPYs with four or two thiomethyl anchor groups were synthesized, and their single-molecule conductance was measured using break-junction-STM. Using DFT based calculations these compounds were shown to display a combination of a high and low conductance, depending on the molecule's connectivity in the junction. A scissor correction is employed to obtain the corrected HOMO-LUMO gaps and a tight binding model (TBM) is used to highlight the role of transport through the pi system of the tetraphenyl-aza-BODIPY central unit. The three higher-conductance geometries follow the sequence 3 > 4 > 2, which demonstrates that their conductances are correlated with the number of anchors.