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Molecular charge transfer: annealed, pendant, and analyte cases

  • Regular Article - Computational Methods
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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.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors' comment: This manuscript has no associated data because I have illustrated them in the main manuscript.]

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  1. College of Science, Al-Qasim Green University, Al-Qasim Town, Babylon Province, 51013, Iraq

    Zainelabideen Yousif Mijbil

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Z. Y. Mijbil is responsible for the conceptualization, methodology, theoretical calculations, and data analysis and discussion.

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Correspondence to Zainelabideen Yousif Mijbil.

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Mijbil, Z.Y. Molecular charge transfer: annealed, pendant, and analyte cases. Eur. Phys. J. B 95, 42 (2022). https://doi.org/10.1140/epjb/s10051-022-00305-0

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