Lawrence, James, Sosso, Gabriele C., Đorđević, Luka, Pinfold, Harry, Bonifazi, Davide ORCID: https://orcid.org/0000-0001-5717-0121 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 |
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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: | 06 Jan 2024 04:44 |
URI: | https://orca.cardiff.ac.uk/id/eprint/131447 |
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