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Control of the deprotonation of terephthalic acid assemblies on Ag(111) studied by DFT calculations and low temperature scanning tunneling microscopy

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Abstract

This paper deals with the investigations of terephthalic acid (TPA) molecules deposited on a low reactive Ag(111) surface and studied using scanning tunneling microscopy (STM) at low temperature and DFT calculations. These investigations show that two deprotonation states energetically equivalent can be produced at the single molecule level. On self assemblies, the mobility of H atoms at 77 K favours the motion of created defects in the layer. STM observations and DFT calculations show that the most stable structures are obtained when only one hydrogen atom is removed from an O–H⋯O bond and when these deprotonated molecules are located in adjacent TPA rows.

Graphical abstract: Control of the deprotonation of terephthalic acid assemblies on Ag(111) studied by DFT calculations and low temperature scanning tunneling microscopy

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Publication details

The article was received on 18 Sep 2019, accepted on 17 Oct 2019 and first published on 18 Oct 2019


Article type: Paper
DOI: 10.1039/C9CP05151A
Phys. Chem. Chem. Phys., 2020, Advance Article

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    Control of the deprotonation of terephthalic acid assemblies on Ag(111) studied by DFT calculations and low temperature scanning tunneling microscopy

    J. Heintz, C. Durand, H. Tang and R. Coratger, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/C9CP05151A

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