Al13H-: hydrogen atom site selectivity and the shell model

Lade...
Vorschaubild
Dateien
Zu diesem Dokument gibt es keine Dateien.
Datum
2009
Autor:innen
Grubisic, Andrej
Li, Xiang
Stokes, Sarah T.
Vetter, K.
Bowen, K. H.
Jena, P.
Kiran, B.
Burgert, R.
Schnöckel, H.
Herausgeber:innen
Kontakt
ISSN der Zeitschrift
Electronic ISSN
ISBN
Bibliografische Daten
Verlag
Schriftenreihe
Auflagebezeichnung
URI (zitierfähiger Link)
DOI (zitierfähiger Link)
ArXiv-ID
Internationale Patentnummer
Angaben zur Forschungsförderung
Projekt
Open Access-Veröffentlichung
Sammlungen
Core Facility der Universität Konstanz
Gesperrt bis
Titel in einer weiteren Sprache
Forschungsvorhaben
Organisationseinheiten
Zeitschriftenheft
Publikationstyp
Zeitschriftenartikel
Publikationsstatus
Published
Erschienen in
The Journal of chemical physics. American Institute of Physics (AIP). 2009, 131(12), pp. 121103. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.3234363
Zusammenfassung

Using a combination of anion photoelectron spectroscopy and density functional theory calculations, we explored the influence of the shell model on H atom site selectivity in Al13H−. Photoelectron spectra revealed that Al13H− has two anionic isomers and for both of them provided vertical detachment energies (VDEs). Theoretical calculations found that the structures of these anionic isomers differ by the position of the hydrogen atom. In one, the hydrogen atom is radially bonded, while in the other, hydrogen caps a triangular face. VDEs for both anionic isomers as well as other energetic relationships were also calculated. Comparison of the measured versus calculated VDE values permitted the structure of each isomer to be confirmed and correlated with its observed photoelectron spectrum. Shell model, electron-counting considerations correctly predicted the relative stabilities of the anionic isomers and identified the stable structure of neutral Al13H.

Zusammenfassung in einer weiteren Sprache
Fachgebiet (DDC)
530 Physik
Schlagwörter
Konferenz
Rezension
undefined / . - undefined, undefined
Zitieren
ISO 690GRUBISIC, Andrej, Xiang LI, Sarah T. STOKES, K. VETTER, Gerd GANTEFÖR, K. H. BOWEN, P. JENA, B. KIRAN, R. BURGERT, H. SCHNÖCKEL, 2009. Al13H-: hydrogen atom site selectivity and the shell model. In: The Journal of chemical physics. American Institute of Physics (AIP). 2009, 131(12), pp. 121103. ISSN 0021-9606. eISSN 1089-7690. Available under: doi: 10.1063/1.3234363
BibTex
@article{Grubisic2009-09-28Al13H-58094,
  year={2009},
  doi={10.1063/1.3234363},
  title={Al13H-: hydrogen atom site selectivity and the shell model},
  number={12},
  volume={131},
  issn={0021-9606},
  journal={The Journal of chemical physics},
  author={Grubisic, Andrej and Li, Xiang and Stokes, Sarah T. and Vetter, K. and Ganteför, Gerd and Bowen, K. H. and Jena, P. and Kiran, B. and Burgert, R. and Schnöckel, H.}
}
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/123456789/58094">
    <dc:creator>Burgert, R.</dc:creator>
    <dc:contributor>Grubisic, Andrej</dc:contributor>
    <dc:creator>Bowen, K. H.</dc:creator>
    <bibo:uri rdf:resource="https://kops.uni-konstanz.de/handle/123456789/58094"/>
    <dcterms:issued>2009-09-28</dcterms:issued>
    <dc:creator>Ganteför, Gerd</dc:creator>
    <dc:creator>Kiran, B.</dc:creator>
    <dc:contributor>Ganteför, Gerd</dc:contributor>
    <dc:contributor>Burgert, R.</dc:contributor>
    <foaf:homepage rdf:resource="http://localhost:8080/"/>
    <dc:creator>Stokes, Sarah T.</dc:creator>
    <dcterms:available rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2022-07-20T09:10:21Z</dcterms:available>
    <dc:contributor>Vetter, K.</dc:contributor>
    <dc:creator>Grubisic, Andrej</dc:creator>
    <dc:creator>Jena, P.</dc:creator>
    <dc:contributor>Stokes, Sarah T.</dc:contributor>
    <dc:contributor>Schnöckel, H.</dc:contributor>
    <dc:contributor>Li, Xiang</dc:contributor>
    <void:sparqlEndpoint rdf:resource="http://localhost/fuseki/dspace/sparql"/>
    <dc:contributor>Bowen, K. H.</dc:contributor>
    <dcterms:isPartOf rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/41"/>
    <dc:contributor>Jena, P.</dc:contributor>
    <dcterms:title>Al13H-: hydrogen atom site selectivity and the shell model</dcterms:title>
    <dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#dateTime">2022-07-20T09:10:21Z</dc:date>
    <dspace:isPartOfCollection rdf:resource="https://kops.uni-konstanz.de/server/rdf/resource/123456789/41"/>
    <dc:creator>Vetter, K.</dc:creator>
    <dc:creator>Schnöckel, H.</dc:creator>
    <dc:creator>Li, Xiang</dc:creator>
    <dc:contributor>Kiran, B.</dc:contributor>
    <dc:language>eng</dc:language>
    <dcterms:abstract xml:lang="eng">Using a combination of anion photoelectron spectroscopy and density functional theory calculations, we explored the influence of the shell model on H atom site selectivity in Al13H−. Photoelectron spectra revealed that Al13H− has two anionic isomers and for both of them provided vertical detachment energies (VDEs). Theoretical calculations found that the structures of these anionic isomers differ by the position of the hydrogen atom. In one, the hydrogen atom is radially bonded, while in the other, hydrogen caps a triangular face. VDEs for both anionic isomers as well as other energetic relationships were also calculated. Comparison of the measured versus calculated VDE values permitted the structure of each isomer to be confirmed and correlated with its observed photoelectron spectrum. Shell model, electron-counting considerations correctly predicted the relative stabilities of the anionic isomers and identified the stable structure of neutral Al13H.</dcterms:abstract>
  </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
Finanzierungsart
Kommentar zur Publikation
Allianzlizenz
Corresponding Authors der Uni Konstanz vorhanden
Internationale Co-Autor:innen
Universitätsbibliographie
Ja
Begutachtet
Ja
Diese Publikation teilen