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| Main Authors: | , , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2510.09550 |
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| _version_ | 1866911258921402368 |
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| author | Mortezapour, Behzad Hamer, Sebastian Herges, Rainer Robles, Roberto Berndt, Richard |
| author_facet | Mortezapour, Behzad Hamer, Sebastian Herges, Rainer Robles, Roberto Berndt, Richard |
| contents | We investigated trioxatriangulenium functionalized with phenyl (phenyl-TOTA) on the (111) surfaces of Ag and Au using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). On Ag(111), the molecules form hexagonal arrays, and on Au(111), honeycomb patterns are also observed. The orientations of the phenyl moieties are resolved on both substrates. On Ag(111), the orientations are parallel within a row and they differ by approximately $60^\circ$ between adjacent molecular rows, and STM images suggest dimerization of the molecules. DFT calculations for Ag(111) reveal that van der Waals interactions dominate this system. The optimized structure matches the experimental pattern, and the simulated STM images exhibit apparent dimerization. This dimerization results from an asymmetry of the phenyl wavefunction, which reflects intramolecular hydrogen bonding between the ligand and an oxygen atom within the triangulenium platform. The orientation of the phenyl moieties is explained by the interaction of each phenyl moiety with its triangulenium platform combined with the direct long-range interaction between phenyl moieties across molecules. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_09550 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Orientational Order of Phenyl Rotors on Triangular Platforms on Ag and Au(111) Mortezapour, Behzad Hamer, Sebastian Herges, Rainer Robles, Roberto Berndt, Richard Materials Science Mesoscale and Nanoscale Physics We investigated trioxatriangulenium functionalized with phenyl (phenyl-TOTA) on the (111) surfaces of Ag and Au using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). On Ag(111), the molecules form hexagonal arrays, and on Au(111), honeycomb patterns are also observed. The orientations of the phenyl moieties are resolved on both substrates. On Ag(111), the orientations are parallel within a row and they differ by approximately $60^\circ$ between adjacent molecular rows, and STM images suggest dimerization of the molecules. DFT calculations for Ag(111) reveal that van der Waals interactions dominate this system. The optimized structure matches the experimental pattern, and the simulated STM images exhibit apparent dimerization. This dimerization results from an asymmetry of the phenyl wavefunction, which reflects intramolecular hydrogen bonding between the ligand and an oxygen atom within the triangulenium platform. The orientation of the phenyl moieties is explained by the interaction of each phenyl moiety with its triangulenium platform combined with the direct long-range interaction between phenyl moieties across molecules. |
| title | Orientational Order of Phenyl Rotors on Triangular Platforms on Ag and Au(111) |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2510.09550 |