Tip-induced nitrene generation
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arXiv
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| Auteurs principaux: | , , , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866915327680446464 |
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| author | Lieske, Leonard-Alexander Oechsle, Aaron H. Rončević, Igor Gazizullin, Ilias Albrecht, Florian Krinninger, Matthias Grill, Leonhard Esch, Friedrich Gross, Leo |
| author_facet | Lieske, Leonard-Alexander Oechsle, Aaron H. Rončević, Igor Gazizullin, Ilias Albrecht, Florian Krinninger, Matthias Grill, Leonhard Esch, Friedrich Gross, Leo |
| contents | We generated trinitreno-s-heptazine, a small molecule featuring three nitrene centers, by tip-induced chemistry from the precursor 2,5,8-triazido-s-heptazine on bilayer NaCl on Au(111). The precursor's azide groups were dissociated to form mono-, di- and trinitreno-s-heptazine, yielding molecules with one to three nitrene centers. The precursor and its products are characterized by atomic force microscopy and scanning tunnelling microscopy. Broken-symmetry DFT and configuration interaction calculations of inter- and intra-nitrene exchange couplings suggest a ferromagnetic coupling of the S = 1 nitrene centers, resulting in a high-spin septet ground state for neutral trinitreno-s-heptazine in the gas phase. On bilayer NaCl on Au(111), the combined results of experiments and theory suggest trinitreno-s-heptazine to be an anion with a sextet ground state. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_04741 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Tip-induced nitrene generation Lieske, Leonard-Alexander Oechsle, Aaron H. Rončević, Igor Gazizullin, Ilias Albrecht, Florian Krinninger, Matthias Grill, Leonhard Esch, Friedrich Gross, Leo Materials Science Mesoscale and Nanoscale Physics Chemical Physics We generated trinitreno-s-heptazine, a small molecule featuring three nitrene centers, by tip-induced chemistry from the precursor 2,5,8-triazido-s-heptazine on bilayer NaCl on Au(111). The precursor's azide groups were dissociated to form mono-, di- and trinitreno-s-heptazine, yielding molecules with one to three nitrene centers. The precursor and its products are characterized by atomic force microscopy and scanning tunnelling microscopy. Broken-symmetry DFT and configuration interaction calculations of inter- and intra-nitrene exchange couplings suggest a ferromagnetic coupling of the S = 1 nitrene centers, resulting in a high-spin septet ground state for neutral trinitreno-s-heptazine in the gas phase. On bilayer NaCl on Au(111), the combined results of experiments and theory suggest trinitreno-s-heptazine to be an anion with a sextet ground state. |
| title | Tip-induced nitrene generation |
| topic | Materials Science Mesoscale and Nanoscale Physics Chemical Physics |
| url | https://arxiv.org/abs/2506.04741 |