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Local resonances in STM manipulation of chlorobenzene on Si(111)-7x7

  • Hot localised charge carriers on the Si(111)-7x7 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. [GRAPHICS] .

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Metadaten
Author details:Manuel Martin UtechtORCiDGND, Tillmann KlamrothORCiDGND
DOI:https://doi.org/10.1080/00268976.2018.1442939
ISSN:0026-8976
ISSN:1362-3028
Title of parent work (English):Molecular physics
Subtitle (English):performance of different cluster models and density functionals
Publisher:Routledge, Taylor & Francis Group
Place of publishing:Abingdon
Publication type:Article
Language:English
Year of first publication:2018
Publication year:2018
Release date:2022/03/30
Tag:DFT; STM; charge localisation; cluster model
Volume:116
Issue:13
Number of pages:10
First page:1687
Last Page:1696
Funding institution:Deutsche ForschungsgemeinschaftGerman Research Foundation (DFG) [KL-1387/3-1]
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Physik und Astronomie
Peer review:Referiert
Publishing method:Open Access / Bronze Open-Access
External remark:Zweitveröffentlichung in der Schriftenreihe Postprints der Universität Potsdam : Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe ; 463
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