Sulphur vacancies in MoS2 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 (CF3-3P-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 CF3-3P-SH molecule while the other one is the result of catalytically activated dehydrogenation to CF3-3P-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.
@article{arxiv.2404.01128,
title = {An atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS$_2$},
author = {J. Rika Simon and Dmitrii Maksimov and Christian Lotze and Paul Wiechers and Juan Pablo Guerrero Felipe and Björn Kobin and Jutta Schwarz and Stefan Hecht and Katharina J. Franke and Mariana Rossi},
journal= {arXiv preprint arXiv:2404.01128},
year = {2024}
}