{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,16]],"date-time":"2026-09-16T19:43:06Z","timestamp":1789587786884,"version":"build-2803163510"},"reference-count":43,"publisher":"American Physical Society (APS)","issue":"4","license":[{"start":{"date-parts":[[2024,7,3]],"date-time":"2024-07-03T00:00:00Z","timestamp":1719964800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["182087777"],"award-info":[{"award-number":["182087777"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["journals.aps.org"],"crossmark-restriction":true},"short-container-title":["Phys. Rev. B"],"accepted":{"date-parts":[[2024,6,18]]},"abstract":"<jats:p>\n                    Sulfur vacancies in\n                    <a:math xmlns:a=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <a:msub>\n                        <a:mi>MoS<\/a:mi>\n                        <a:mn>2<\/a:mn>\n                      <\/a:msub>\n                    <\/a:math>\n                    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\n                    <b:math xmlns:b=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <b:mrow>\n                        <b:mo>(<\/b:mo>\n                        <b:msub>\n                          <b:mi>CF<\/b:mi>\n                          <b:mn>3<\/b:mn>\n                        <\/b:msub>\n                        <b:mtext>\u2212<\/b:mtext>\n                        <b:mn>3<\/b:mn>\n                        <b:mi mathvariant=\"normal\">P<\/b:mi>\n                        <b:mtext>\u2212<\/b:mtext>\n                        <b:mi>SH<\/b:mi>\n                        <b:mo>)<\/b:mo>\n                      <\/b:mrow>\n                    <\/b:math>\n                    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. We propose that one of them is an anchored intact\n                    <d:math xmlns:d=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <d:mrow>\n                        <d:msub>\n                          <d:mi>CF<\/d:mi>\n                          <d:mn>3<\/d:mn>\n                        <\/d:msub>\n                        <d:mtext>\u2212<\/d:mtext>\n                        <d:mn>3<\/d:mn>\n                        <d:mi mathvariant=\"normal\">P<\/d:mi>\n                        <d:mtext>\u2212<\/d:mtext>\n                        <d:mi>SH<\/d:mi>\n                      <\/d:mrow>\n                    <\/d:math>\n                    molecule while the other one is the result of catalytically activated dehydrogenation to\n                    <f:math xmlns:f=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <f:mrow>\n                        <f:msub>\n                          <f:mi>CF<\/f:mi>\n                          <f:mn>3<\/f:mn>\n                        <\/f:msub>\n                        <f:mtext>\u2212<\/f:mtext>\n                        <f:mn>3<\/f:mn>\n                        <f:mi mathvariant=\"normal\">P<\/f:mi>\n                        <f:mtext>\u2212<\/f:mtext>\n                        <f:mi mathvariant=\"normal\">S<\/f:mi>\n                      <\/f:mrow>\n                    <\/f:math>\n                    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.\n                  <\/jats:p>\n                  <jats:sec>\n                    <jats:title\/>\n                    <jats:supplementary-material>\n                      <jats:permissions>\n                        <jats:copyright-statement>Published by the American Physical Society<\/jats:copyright-statement>\n                        <jats:copyright-year>2024<\/jats:copyright-year>\n                      <\/jats:permissions>\n                    <\/jats:supplementary-material>\n                  <\/jats:sec>","DOI":"10.1103\/physrevb.110.045407","type":"journal-article","created":{"date-parts":[[2024,7,3]],"date-time":"2024-07-03T10:11:32Z","timestamp":1720001492000},"update-policy":"https:\/\/doi.org\/10.1103\/crossmark-policy","source":"Crossref","is-referenced-by-count":6,"title":["Atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in\n                    <mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <mml:msub>\n                        <mml:mi>MoS<\/mml:mi>\n                        <mml:mn>2<\/mml:mn>\n                      <\/mml:msub>\n                    <\/mml:math>"],"prefix":"10.1103","volume":"110","author":[{"given":"J. Rika","family":"Simon","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/046ak2485","id-type":"ROR","asserted-by":"publisher"}],"name":"Freie Universit\u00e4t Berlin"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4448-8848","authenticated-orcid":true,"given":"Dmitrii","family":"Maksimov","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/0411b0f77","id-type":"ROR","asserted-by":"publisher"}],"name":"Max Planck Institute for the Structure and Dynamics of Matter"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6847-5676","authenticated-orcid":true,"given":"Christian","family":"Lotze","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/046ak2485","id-type":"ROR","asserted-by":"publisher"}],"name":"Freie Universit\u00e4t 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