Abstract

The electronic transmission coefficient of X-crown ether-Y (X = 3Y ;Y = 4, 5, and 6) have been investigated using density functional theory and Green’s function approximation incorporated with the Hückel method. The results illustrate unexpected role of the oxygen atoms to highly enhance charge transport in the crown ether molecules by moving the destructive quantum interferences (QI) close to the Fermi level. Such slight shifting creates a beneficial peak-valley pattern in the transmission spectra that facilitates the ON/OFF variation. Moreover, the length of the crown ether rings offers an insignificant impact on electronic transmission. Hence, we believe that these findings would deepen our understanding of QI patterns and exploit crown ether molecules more practically and efficiently in molecular devices.

Graphical abstract

中文翻译：

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冠醚单分子连接中的破坏性量子干扰抑制

摘要

X-冠醚-Y（X = 3 Y ; Y= 4、5和6）已使用密度泛函理论和结合了Hückel方法的格林函数近似进行了研究。结果表明，氧原子通过将破坏性量子干扰（QI）移至费米能级附近来高度增强冠醚分子中的电荷传输，具有出乎意料的作用。这种轻微的偏移会在透射光谱中创建一个有利的峰谷模式，从而有利于开/关变化。此外，冠醚环的长度对电子传输影响不大。因此，我们相信这些发现将加深我们对QI模式的理解，并在分子装置中更实际，更有效地利用冠醚分子。

图形概要