Model of Fe-Terephthalate ordering on Cu(100)

Fadeeva, Anastasiia I., Gorbunov, Vitaly A., Stishenko, Pavel V. and Myshlyavtsev, Alexander V. 2019. Model of Fe-Terephthalate ordering on Cu(100). Journal of Physical Chemistry C 123 (28) , 17265–17272. 10.1021/acs.jpcc.9b02834

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Abstract

A lattice model of terephthalic acid (TPA) and iron ordering on the Cu(100) surface is proposed and investigated using Monte Carlo simulation in a grand canonical ensemble. We have an evidence that the emergence of all the experimentally observed metal–organic structures cannot be explained in terms of short-ranged interactions such as hydrogen bonding and metal–carboxylate coordination proposed and discussed in earlier papers. The self-assembly of the “cloverleaf” and “interlocked” structures requires the presence of long-ranged TPA–Fe interaction. The unidentate carboxylate–Fe interaction is demonstrated to be 0.6–0.7 times weaker as compared to the bidentate bond. The phase diagram with all the experimentally observed structures is obtained. It has been established that one type of the ladder structures distinguished on scanning tunneling microscopy images is a metastable state and not a phase in the thermodynamic sense. We have found two new metal–organic structures, which are missed in earlier studies, but apparently formed in the TPA–Fe/Cu(100) adsorption layer. The first one comprises the single −Fe–TPA– rows linked with the TPA molecules in dihapto hydrogen bond motif. This phase is characterized by the lowest density of the monolayer. Another phase is formed at high densities and composed of the alternating rows of “cloverleaves” and TPA molecules linked with a pair of Fe atoms.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Publisher:	American Chemical Society
ISSN:	1932-7447
Last Modified:	14 Sep 2021 13:15
URI:	https://orca.cardiff.ac.uk/id/eprint/143482

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