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An experimental and theoretical study of metallorganic coordination networks of tetrahydroxyquinone on Cu(111)

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Abstract

The adsorption of tetrahydroxyquinone (THQ) on the Cu(111) surface at different temperatures gives rise to different ordered structures, unveiled by density functional theory (DFT) modelling of scanning tunnelling microscopy (STM) topography and by X-ray absorption spectroscopy (XAS) measurements. After annealing, the THQ films generated tetrameric Cu clusters embedded in a metal–organic tetraoxyquinone (TOQ) network, whose electronic properties were thoroughly studied. The remarkable agreement between the STM results and periodic calculations was exploited to model C and O K-edge XA spectra recorded before (room temperature, RT) and after annealing (high temperature, HT). The subsequent analysis of the C and O TOQ@Cu(111) K-edge XA spectra provides definitive information about the structural arrangement of the TOQ@Cu(111) coordination network, confirming the complete THQ dehydrogenation upon annealing, suggested by the simulations of the STM images. The obtained information is crucial to rationalize the evolution of THQ@Cu(111) upon heating, shedding light into the potential reactivity of the HT coordination network, and, more generally, to investigate the nature and character of low-lying virtual states, the most involved states in the chemical reactions.

Graphical abstract: An experimental and theoretical study of metallorganic coordination networks of tetrahydroxyquinone on Cu(111)

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Publication details

The article was received on 26 Sep 2019, accepted on 08 Nov 2019 and first published on 11 Nov 2019


Article type: Paper
DOI: 10.1039/C9NJ04884G
New J. Chem., 2019, Advance Article

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    An experimental and theoretical study of metallorganic coordination networks of tetrahydroxyquinone on Cu(111)

    S. Carlotto, E. Mohebbi, F. Sedona, M. Lo Cicero, L. Colazzo, C. Mariani, M. G. Betti, M. Sambi and M. Casarin, New J. Chem., 2019, Advance Article , DOI: 10.1039/C9NJ04884G

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