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Combining high-resolution scanning tunnelling microscopy and first-principles simulations to identify halogen bonding

Lawrence, James, Sosso, Gabriele C., Đorđević, Luka, Pinfold, Harry, Bonifazi, Davide and Costantini, Giovanni 2020. Combining high-resolution scanning tunnelling microscopy and first-principles simulations to identify halogen bonding. Nature Communications 11 , 2103. 10.1038/s41467-020-15898-2

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Abstract

Scanning tunnelling microscopy (STM) is commonly used to identify on-surface molecular self-assembled structures. However, its limited ability to reveal only the overall shape of molecules and their relative positions is not always enough to fully solve a supramolecular structure. Here, we analyse the assembly of a brominated polycyclic aromatic molecule on Au(111) and demonstrate that standard STM measurements cannot conclusively establish the nature of the intermolecular interactions. By performing high-resolution STM with a CO-functionalised tip, we clearly identify the location of rings and halogen atoms, determining that halogen bonding governs the assemblies. This is supported by density functional theory calculations that predict a stronger interaction energy for halogen rather than hydrogen bonding and by an electron density topology analysis that identifies characteristic features of halogen bonding. A similar approach should be able to solve many complex 2D supramolecular structures, and we predict its increasing use in molecular nanoscience at surfaces.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Publisher: Nature Research
ISSN: 2041-1723
Date of First Compliant Deposit: 5 May 2020
Date of Acceptance: 24 March 2020
Last Modified: 08 Sep 2020 16:00
URI: http://orca-mwe.cf.ac.uk/id/eprint/131447

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