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Kinetics of Growth of a Covalent Assembly of Porphyrin Molecules on a Copper Surface

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Original languageEnglish
Pages (from-to)22250-22258
Number of pages9
JournalJournal Of Physical Chemistry C
Volume124
Issue number40
DOIs
Published8 Oct 2020

King's Authors

Abstract

Covalent self-assembly of molecules on crystal surfaces gives the promise of producing robust molecular networks. Recently [ Floris, A. et al., J. Am. Chem. Soc. 2016, 5837 ], a coupling reaction of tetra-(mesityl)porphyrin molecules on a Cu(110) surface was uncovered using scanning tunneling microscopy and ab initio density functional theory calculations. It was found that the molecules form clusters of covalently bound molecules with a specific C-H activation at the corners of the porphyrins facilitated by the surface. In this work, we employed the reaction mechanism proposed in the previous work to study the dynamics of growth of these covalent assemblies by means of the kinetic Monte Carlo method. We discuss the mechanism of growth and clusterization of molecules as well as the time evolution of desorbed hydrogen molecules that was previously measured by the temperature programmed desorption method.

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