Electronic transport calculations for self-assembled monolayers of 1,4-phenylene diisocyanide on Au(111) contacts
Electronic transport calculations for self-assembled monolayers of 1,4-phenylene diisocyanide on Au(111) contacts
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Au(111) 接触上 1,4-亚苯基二异氰化物自组装单分子层的电子输运计算
DOI：
10.1103/physrevb.69.085324
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发表时间：
2003
影响因子：
3.7
通讯作者：
U. Schollwoeck
中科院分区：
文献类型：
--
作者：
R. Dahlke;U. Schollwoeck
本文报道了1，4-亚苯基二异氰酸酯在Au（111）表面自组装单分子膜的电子输运计算。在实验中，人们观察到更多的结构（即，与具有硫醇基团的分子的测量相比，具有两个异氰化物基团的该分子的测量的电导曲线内的峰值）。计算是在半经验扩展休克尔水平上进行的，使用弹性散射量子化学，我们研究了实验结果的三种可能的解释。比较实验和理论数据，我们能够排除所有的情况，但其中之一。所观察到的额外的峰被发现，只有复制的单层与额外的分子扰动的周期性。据解释，与硫醇基团相比，异氰化物基团与Au的较弱耦合可能是造成这种扰动的原因。
We report on electronic transport calculations for self-assembled monolayers of 1,4-phenylene diisocyanide on Au(111) contacts. Experimentally one observes more structure (i.e., peaks) within the measured conductance curve for this molecule with two isocyanide groups, compared to measurements with molecules having thiol groups. The calculations are performed on the semiempiric extended Huckel level using elastic scattering quantum chemistry, and we investigate three possible explanations for the experimental findings. Comparing the experimental and theoretical data, we are able to rule out all hut one of the scenarios. The observed additional peaks are found to be only reproduced by a monolayer with additional molecules perturbing the periodicity. It is conjectured that the weaker coupling to Au of isocyanide groups compared to thiol groups might be responsible for such perturbations.