An atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS$_2$
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arXiv
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| Format: | Preprint |
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2024
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| author | Simon, J. Rika Maksimov, Dmitrii Lotze, Christian Wiechers, Paul Felipe, Juan Pablo Guerrero Kobin, Björn Schwarz, Jutta Hecht, Stefan Franke, Katharina J. Rossi, Mariana |
| author_facet | Simon, J. Rika Maksimov, Dmitrii Lotze, Christian Wiechers, Paul Felipe, Juan Pablo Guerrero Kobin, Björn Schwarz, Jutta Hecht, Stefan Franke, Katharina J. Rossi, Mariana |
| contents | Sulphur vacancies in MoS$_2$ on Au(111) have been shown to be negatively charged as reflected by a Kondo resonance. Here, we use scanning tunneling microscopy to show that these vacancies serve as anchoring sites for thiol-based molecules (CF$_3$-3P-SH) with two distinct reaction products, one of them showing a Kondo resonance. Based on comparisons with density-functional theory (DFT) calculations, including a random structure search and computation of energies and electronic properties at a hybrid exchange-correlation functional level, we conclude that both anchored molecules are charge neutral. One of them is an anchored intact CF$_3$-3P-SH molecule while the other one is the result of catalytically activated dehydrogenation to CF$_3$-3P-S with subsequent anchoring. Our investigations highlight a perspective of functionalizing defects with thiol-terminated molecules that can be equipped with additional functional groups, such as charge donor- or acceptor-moieties, switching units or magnetic centers. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_01128 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | An atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS$_2$ Simon, J. Rika Maksimov, Dmitrii Lotze, Christian Wiechers, Paul Felipe, Juan Pablo Guerrero Kobin, Björn Schwarz, Jutta Hecht, Stefan Franke, Katharina J. Rossi, Mariana Materials Science Chemical Physics Computational Physics Sulphur vacancies in MoS$_2$ on Au(111) have been shown to be negatively charged as reflected by a Kondo resonance. Here, we use scanning tunneling microscopy to show that these vacancies serve as anchoring sites for thiol-based molecules (CF$_3$-3P-SH) with two distinct reaction products, one of them showing a Kondo resonance. Based on comparisons with density-functional theory (DFT) calculations, including a random structure search and computation of energies and electronic properties at a hybrid exchange-correlation functional level, we conclude that both anchored molecules are charge neutral. One of them is an anchored intact CF$_3$-3P-SH molecule while the other one is the result of catalytically activated dehydrogenation to CF$_3$-3P-S with subsequent anchoring. Our investigations highlight a perspective of functionalizing defects with thiol-terminated molecules that can be equipped with additional functional groups, such as charge donor- or acceptor-moieties, switching units or magnetic centers. |
| title | An atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS$_2$ |
| topic | Materials Science Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2404.01128 |