2023
DOI: 10.1007/s10450-023-00395-x
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On-surface Ullmann coupling of halo-derivatives of arenes: Monte Carlo simulations for tetracene

Abstract: On-surface synthesis of C–C covalent low-dimensional nanomaterials is a promising method of obtaining structures with tailored and novel physicochemical and electric properties. In this contribution, the Monte Carlo simulation approach was proposed to predict the topology of metal–organic (MO) intermediates formed in the Ullmann homocoupling of halogenated isomers of tetracene. The coarse-grained model of polyaromatic hydrocarbons (PAH) haloderivatives and divalent copper adatoms on a metallic crystal surface … Show more

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