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Combining high-resolution scanning tunnelling microscopy and first-principles simulations to identify halogen bonding
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Lawrence, James M., 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 (1). 2103 . doi:10.1038/s41467-020-15898-2 ISSN 2041-1723.
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Official URL: http://dx.doi.org/10.1038/s41467-020-15898-2
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: | Journal Article | |||||||||||||||||||||
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Subjects: | Q Science > QD Chemistry Q Science > QH Natural history |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | |||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Scanning tunneling microscopy , Supramolecular chemistry , Halogens, Chemical bonds, Density functionals | |||||||||||||||||||||
Journal or Publication Title: | Nature Communications | |||||||||||||||||||||
Publisher: | Nature Publishing Group | |||||||||||||||||||||
ISSN: | 2041-1723 | |||||||||||||||||||||
Official Date: | 30 April 2020 | |||||||||||||||||||||
Dates: |
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Volume: | 11 | |||||||||||||||||||||
Number: | 1 | |||||||||||||||||||||
Article Number: | 2103 | |||||||||||||||||||||
DOI: | 10.1038/s41467-020-15898-2 | |||||||||||||||||||||
Status: | Peer Reviewed | |||||||||||||||||||||
Publication Status: | Published | |||||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||||||||
Date of first compliant deposit: | 12 May 2020 | |||||||||||||||||||||
Date of first compliant Open Access: | 13 May 2020 | |||||||||||||||||||||
RIOXX Funder/Project Grant: |
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