https://doi.org/10.1140/epjb/s10051-022-00305-0
Regular Article - Computational Methods
Molecular charge transfer: annealed, pendant, and analyte cases
College of Science, Al-Qasim Green University, 51013, Al-Qasim Town, Babylon Province, Iraq
a
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Received:
10
December
2021
Accepted:
23
February
2022
Published online:
6
March
2022
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.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022
