Understanding Single-Molecule Parallel Circuits on the Basis of Frontier Orbital Theory
Understanding Single-Molecule Parallel Circuits on the Basis of Frontier Orbital Theory
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DOI：
10.1021/acs.jpcc.9b08595
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发表时间：
2020-02-06
影响因子：
3.7
通讯作者：
Yoshizawa, Kazunari
中科院分区：
文献类型：
--
作者：
Okazawa, Kazuki;Tsuji, Yuta;Yoshizawa, Kazunari
在电子器件中，随着连接源极和漏极的路径的数量增加，器件的电导也会增加。然而，在纳米尺度上，情况并不总是如此。根据宏观电路中起作用的电流叠加定律，路径数翻倍应该是电导的两倍，但当根据纳米级电路的前线轨道理论来研究这种路径时，会出现更复杂的情况。当分子中的路径数增加一倍时，电导可能增加一倍以上，保持不变，甚至减少。我们提出了一种分类的导电系统落入这些情景的帮助下，芳香性。目前的工作包括使用非平衡格林函数的理论研究，表明这些不同的结果与芳香环的存在或不存在密切相关。这项工作基于前线轨道理论、轨道相互作用和局域传输概念来表征分子的电导特性。还描述了原子连接性和电子导电性之间关系的一些离散的数学方面。
In electronic devices, as the number of paths connecting source and drain electrodes increases, the conductance of the device will also increase. However, this is not always the case on the nanoscale. According to the current superposition law at work in the macroscopic electrical circuits, doubling the number of paths should double the conductance, but when such paths are examined on the basis of the frontier orbital theory for nanoscale electrical circuits, more complex scenarios arise. When the number of paths in a molecule is doubled, the conductance may get more than doubled, remain unchanged, or even be reduced. We propose a classification of conducting systems falling into each of these scenarios with the help of aromaticity. The present work involves a theoretical study using the nonequilibrium Green's function that shows that these varying outcomes are closely related to the presence or absence of aromatic rings. This work serves to characterize molecular conductance characteristics based on frontier orbital theory, orbital interactions, and a local transmission concept. Some discrete mathematical aspects of the relationship between atom connectivity and electron conductivity are also described.