Molecular charge transfer: annealed, pendant, and analyte cases

Zainelabideen Yousif Mijbil ()
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Zainelabideen Yousif Mijbil: Al-Qasim Green University

The European Physical Journal B: Condensed Matter and Complex Systems, 2022, vol. 95, issue 3, 1-7

Abstract: Abstract Our density functional theory analysis of charge transfer (CT) influence of annealed, pendant, and analyte heteromotifs on the electronic properties of single benzene, naphthalene, and anthracene host molecules reveals two main new findings. First, we established an influence hierarchy with the pendant, annealed, and analyte starting from the highest to the lowest. Second, such sequence is proportional to molecular deformation, and the highest molecular deformation leads to the highest CT and vice versa. Hence, we believe these findings would have practical applications such as modulating conductance or shortening response time to the gate potential in nanodevices. Graphical abstract

Date: 2022
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DOI: 10.1140/epjb/s10051-022-00305-0

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