An atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS_2
arxiv(2024)
摘要
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.
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