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Theoretical Study of Substrate and Molecular Density Effects on Molecular Self-assembly

Abstract

This work is aiming at theoretically exploring the substrate and molecular density effects on molecular self-assembly. The density functional theory (DFT) and molecular dynamics (MD) simulation were used to investigate the atomic arrangement of a sulfur-bridged annulene (ie, DPTTA) on both Au and highly oriented pyrolytic graphite (HOPG) substrates. Critical molecular density of DPTTA/Au self-assembled structure was determined to be 0.52/nm2 by the construction and simulation of different DPTTA molecular density models. By extracting and optimizing the self-assembled unit, clearly identification of self-assembled atomic structure and STM image was realized. It was found that DPTTA molecules can not form 2D self-assembled structure on HOPG substrate. The reason for different configurations of DPTTA/Au and DPTTA/HOPG systems was successfully revealed by the calculations of adsorption energy, weak interaction energy and electron density difference. This study provides a reference for the quantitative prediction of self-assembled critical molecular density and the accurate determination of self-assembled atomic structures by theoretical simulation.

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Publication details

The article was received on 01 Sep 2019, accepted on 08 Oct 2019 and first published on 09 Oct 2019


Article type: Paper
DOI: 10.1039/C9NJ04506F
New J. Chem., 2019, Accepted Manuscript

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    Theoretical Study of Substrate and Molecular Density Effects on Molecular Self-assembly

    Y. Qin, Y. Yang, Y. Wang, X. Wang and M. Yao, New J. Chem., 2019, Accepted Manuscript , DOI: 10.1039/C9NJ04506F

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