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Modeling of self-assembling monolayer of terephthalic acid and iron on the copper surface: intermolecular interactions and the ground state

Fadeeva, A. I., Gorbunov, V. A. and Stishenko, P. V. 2018. Modeling of self-assembling monolayer of terephthalic acid and iron on the copper surface: intermolecular interactions and the ground state. Presented at: 2018 International Scientific Conference on Oil and Gas Engineering (OGE), Omsk, Russian Federation, 26 February - 02 March 2018. American Institute of Physics, 10.1063/1.5051848

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Abstract

In this paper we investigated the adsorption layer of terephthalic acid molecules and Fe atoms on Cu(100) surface. On the basis of the experimentally obtained structures, a lattice gas model is developed and further analysis of its ground state is carried out. It has been found that various ordered phases appear when the TPA-Fe coordination interactions are at least twice stronger than the TPA-TPA hydrogen bonds. Under this condition, if we change the interaction energy between TPA and Fe, there is no qualitative change in the diagram. In the ground state, we observe all the experimentally found structures, with the exception of one unstable configuration, which is considered to be a mixture of several phases. Knowing the suggested relation between the hydrogen bonds and coordination interactions, we have simulated the adsorption layer using the Monte Carlo method at room temperature. Separate islets of the investigated phases were obtained. The results are in good agreement with the calculated ground state diagram.

Item Type: Conference or Workshop Item (Paper)
Date Type: Publication
Status: Published
Schools: Chemistry
Publisher: American Institute of Physics
ISSN: 0094-243X
Last Modified: 04 Oct 2021 15:00
URI: http://orca.cardiff.ac.uk/id/eprint/143479

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