Publikation:

Theoretical investigation of nanoscale solid state and cluster structures on surfaces

Lade...
Vorschaubild

Dateien

thesis_fischer.pdf
thesis_fischer.pdfGröße: 2.59 MBDownloads: 299

Datum

2002

Autor:innen

Fischer, Dominik

Herausgeber:innen

Kontakt

ISSN der Zeitschrift

Electronic ISSN

ISBN

Bibliografische Daten

Verlag

Schriftenreihe

Auflagebezeichnung

DOI (zitierfähiger Link)
ArXiv-ID

Internationale Patentnummer

Angaben zur Forschungsförderung

Projekt

Open Access-Veröffentlichung
Open Access Green
Core Facility der Universität Konstanz

Gesperrt bis

Titel in einer weiteren Sprache

Theoretische Untersuchungen von Cluster- und Festkörperstrukturen auf Nanometerskala an Oberflächen
Publikationstyp
Dissertation
Publikationsstatus
Published

Erschienen in

Zusammenfassung

In this thesis, density functional theory was applied to three systems related to nanostructures and clusters: hydrogenated gold clusters, deposited Si4 clusters and self-assembled monolayers on gold surfaces. In the first part, hydrogenated gold clusters in the gas phase are studied up to a cluster size of seven atoms. The structure of several isomers for each cluster size was calculated and compared to experimental data from photodetachment experiments. This procedure allowed the identification of the isomer that is present in the cluster experiment. In the second part of this work, the eligibility of Si4 clusters deposited onto different substrates was studied. The focus was on whether Si4 clusters on a surface remain as individual species or, less desirably, coagulate to Si8. The computational approach as applied in the last part of the thesis goes beyond the standard DFT scheme used in the rest of the thesis. In order to study self-assembled monolayers formed by adsorption of alkanethiol chains on a Au(111) surface, it was necessary to introduce additional classical interactions. Using this so-called 'hybrid approach', the long-lasting debate about the adsorption state of sulfur on the gold surface was investigated. Despite great experimental effort it is still unclear if upon adsorption a sulfur-sulfur bond is formed as suggested in the so-called 'disulfide model' or if the chains adsorb as thiolates without formation of an S-S bond ('thiolate model').

Zusammenfassung in einer weiteren Sprache

Fachgebiet (DDC)
530 Physik

Schlagwörter

nanostructures, surface, clusters, computer physics, density functional theory

Konferenz

Rezension
undefined / . - undefined, undefined

Forschungsvorhaben

Organisationseinheiten

Zeitschriftenheft

Zugehörige Datensätze in KOPS

Zitieren

ISO 690FISCHER, Dominik, 2002. Theoretical investigation of nanoscale solid state and cluster structures on surfaces [Dissertation]. Konstanz: University of Konstanz
BibTex
@phdthesis{Fischer2002Theor-8987,
  year={2002},
  title={Theoretical investigation of nanoscale solid state and cluster structures on surfaces},
  author={Fischer, Dominik},
  address={Konstanz},
  school={Universität Konstanz}
}
RDF
<rdf:RDF
    xmlns:dcterms="http://purl.org/dc/terms/"
    xmlns:dc="http://purl.org/dc/elements/1.1/"
    xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
    xmlns:bibo="http://purl.org/ontology/bibo/"
    xmlns:dspace="http://digital-repositories.org/ontologies/dspace/0.1.0#"
    xmlns:foaf="http://xmlns.com/foaf/0.1/"
    xmlns:void="http://rdfs.org/ns/void#"
    xmlns:xsd="http://www.w3.org/2001/XMLSchema#" > 
  <rdf:Description rdf:about="https://kops.uni-konstanz.de/server/rdf/resource/123456789/8987">
    <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/41"/>
    <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2011-03-24T17:52:38Z</dcterms:available>
    <dc:contributor>Fischer, Dominik</dc:contributor>
    <dcterms:rights rdf:resource="https://rightsstatements.org/page/InC/1.0/"/>
    <bibo:uri rdf:resource="http://kops.uni-konstanz.de/handle/123456789/8987"/>
    <dc:rights>terms-of-use</dc:rights>
    <dcterms:hasPart rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/8987/1/thesis_fischer.pdf"/>
    <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2011-03-24T17:52:38Z</dc:date>
    <dcterms:abstract xml:lang="deu">In this thesis, density functional theory was applied to three systems related to nanostructures and clusters: hydrogenated gold clusters, deposited Si4 clusters and self-assembled monolayers on gold surfaces. In the first part, hydrogenated gold clusters in the gas phase are studied up to a cluster size of seven atoms. The structure of several isomers for each cluster size was calculated and compared to experimental data from photodetachment experiments. This procedure allowed the identification of the isomer that is present in the cluster experiment. In the second part of this work, the eligibility of Si4 clusters deposited onto different substrates was studied. The focus was on whether Si4 clusters on a surface remain as individual species or, less desirably, coagulate to Si8. The computational approach as applied in the last part of the thesis goes beyond the standard DFT scheme used in the rest of the thesis. In order to study self-assembled monolayers formed by adsorption of alkanethiol chains on a Au(111) surface, it was necessary to introduce additional classical interactions. Using this so-called 'hybrid approach', the long-lasting debate about the adsorption state of sulfur on the gold surface was investigated. Despite great experimental effort it is still unclear if upon adsorption a sulfur-sulfur bond is formed as suggested in the so-called 'disulfide model' or if the chains adsorb as thiolates without formation of an S-S bond ('thiolate model').</dcterms:abstract>
    <dc:format>application/pdf</dc:format>
    <foaf:homepage rdf:resource="http://localhost:8080/"/>
    <dcterms:alternative>Theoretische Untersuchungen von Cluster- und Festkörperstrukturen auf Nanometerskala an Oberflächen</dcterms:alternative>
    <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/>
    <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/41"/>
    <dcterms:title>Theoretical investigation of nanoscale solid state and cluster structures on surfaces</dcterms:title>
    <dc:language>eng</dc:language>
    <dc:creator>Fischer, Dominik</dc:creator>
    <dspace:hasBitstream rdf:resource="https://kops.uni-konstanz.de/bitstream/123456789/8987/1/thesis_fischer.pdf"/>
    <dcterms:issued>2002</dcterms:issued>
  </rdf:Description>
</rdf:RDF>

Interner Vermerk

xmlui.Submission.submit.DescribeStep.inputForms.label.kops_note_fromSubmitter

Kontakt
URL der Originalveröffentl.

Prüfdatum der URL

Prüfungsdatum der Dissertation

December 9, 2002
Finanzierungsart

Kommentar zur Publikation

Allianzlizenz
Corresponding Authors der Uni Konstanz vorhanden
Internationale Co-Autor:innen
Universitätsbibliographie
Begutachtet
Diese Publikation teilen