Destructive-quantum-interference suppression in crown ether single molecule junction

Zainelabideen Y. Mijbil () and Haider O. Essa
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Zainelabideen Y. Mijbil: Chemistry and Physiology Department, Veterinary Medicine College, Al-Qasim Green University
Haider O. Essa: Chemistry and Physiology Department, Veterinary Medicine College, Al-Qasim Green University

The European Physical Journal B: Condensed Matter and Complex Systems, 2020, vol. 93, issue 6, 1-5

Abstract: 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

Keywords: Mesoscopic; and; Nanoscale; Systems (search for similar items in EconPapers)
Date: 2020
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DOI: 10.1140/epjb/e2020-100573-6

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