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Local resonances in STM manipulation of chlorobenzene on Si(111)-7×7

  • Hot localised charge carriers on the Si(111)-7×7 surface are modelled by small charged clusters. Such resonances induce non-local desorption, i.e. more than 10 nm away from the injection site, of chlorobenzene in scanning tunnelling microscope experiments. We used such a cluster model to characterise resonance localisation and vibrational activation for positive and negative resonances recently. In this work, we investigate to which extent the model depends on details of the used cluster or quantum chemistry methods and try to identify the smallest possible cluster suitable for a description of the neutral surface and the ion resonances. Furthermore, a detailed analysis for different chemisorption orientations is performed. While some properties, as estimates of the resonance energy or absolute values for atomic changes, show such a dependency, the main findings are very robust with respect to changes in the model and/or the chemisorption geometry.

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Metadaten
Author details:Manuel Martin UtechtORCiDGND, Tillmann KlamrothORCiDGND
URN:urn:nbn:de:kobv:517-opus4-412970
Title of parent work (English):Molecular Physics
Subtitle (English):performance of different cluster models and density functionals
Publication series (Volume number):Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe (463)
Publication type:Postprint
Language:English
Date of first publication:2018/07/27
Publication year:2018
Publishing institution:Universität Potsdam
Release date:2018/07/27
Tag:DFT; STM; charge localisation; cluster model
Number of pages:11
Source:Molecular Physics 116 (2018) Nr. 13, S. 1687–1696 DOI: 10.1080/00268976.2018.1442939
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät
DDC classification:5 Naturwissenschaften und Mathematik / 53 Physik / 530 Physik
5 Naturwissenschaften und Mathematik / 57 Biowissenschaften; Biologie / 570 Biowissenschaften; Biologie
Peer review:Referiert
Publishing method:Open Access
Grantor:Taylor & Francis Open Access Agreement
License (German):License LogoCC-BY-NC-ND - Namensnennung, nicht kommerziell, keine Bearbeitungen 4.0 International
External remark:Bibliographieeintrag der Originalveröffentlichung/Quelle
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