Deutsch
 
Hilfe Datenschutzhinweis Impressum
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT
  Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding

Liu, W., Carrasco, J., Santra, B., Michaelides, A., Scheffler, M., & Tkatchenko, A. (2012). Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding. Physical Review B, 86(24): 245405. doi:10.1103/PhysRevB.86.245405.

Item is

Basisdaten

einblenden: ausblenden:
Genre: Zeitschriftenartikel

Dateien

einblenden: Dateien
ausblenden: Dateien
:
e245405.pdf (Verlagsversion), 746KB
Name:
e245405.pdf
Beschreibung:
-
OA-Status:
Sichtbarkeit:
Öffentlich
MIME-Typ / Prüfsumme:
application/pdf / [MD5]
Technische Metadaten:
Copyright Datum:
2012
Copyright Info:
APS
Lizenz:
-
:
1583137.pdf (Korrespondenz), 71KB
 
Datei-Permalink:
-
Name:
1583137.pdf
Beschreibung:
-
OA-Status:
Sichtbarkeit:
Privat
MIME-Typ / Prüfsumme:
application/pdf
Technische Metadaten:
Copyright Datum:
-
Copyright Info:
-
Lizenz:
-

Externe Referenzen

einblenden:

Urheber

einblenden:
ausblenden:
 Urheber:
Liu, Wei1, Autor           
Carrasco, Javier2, Autor
Santra, Biswajit1, 3, Autor           
Michaelides, Angelos4, Autor
Scheffler, Matthias1, Autor           
Tkatchenko, Alexandre1, Autor           
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
2Instituto de Cat´alisis y Petroleoqu´ımica, CSIC, Marie Curie 2, E-28049 Madrid, Spain, ou_persistent22              
3Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA, ou_persistent22              
4Thomas Young Centre, London Centre for Nanotechnology and Department of Chemistry, University College London,, London WC1E 6BT, United Kingdom, ou_persistent22              

Inhalt

einblenden:
ausblenden:
Schlagwörter: -
 Zusammenfassung: The adsorption of aromatic molecules on metal surfaces plays a key role in condensed matter physics and
functional materials. Depending on the strength of the interaction between the molecule and the surface, the
binding is typically classified as either physisorption or chemisorption. Van der Waals (vdW) interactions
contribute significantly to the binding in physisorbed systems, but the role of the vdW energy in chemisorbed
systems remains unclear. Here we study the interaction of benzene with the (111) surface of transition metals,
ranging from weak adsorption (Ag and Au) to strong adsorption (Pt, Pd, Ir, and Rh). When vdW interactions
are accurately accounted for, the barrier to adsorption predicted by standard density-functional theory (DFT)
calculations essentially vanishes, producing a metastable precursor state on Pt and Ir surfaces. Notably, vdW
forces contribute more to the binding of covalently bonded benzene than they do when benzene is physisorbed.
Comparison to experimental data demonstrates that some of the recently developed methods for including vdW
interactions in DFT allow quantitative treatment of both weakly and strongly adsorbed aromatic molecules on
metal surfaces, extending the already excellent performance found for molecules in the gas phase.

Details

einblenden:
ausblenden:
Sprache(n): eng - English
 Datum: 2012-11-122012-06-192012-12-052012-12-05
 Publikationsstatus: Erschienen
 Seiten: 6
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1103/PhysRevB.86.245405
 Art des Abschluß: -

Veranstaltung

einblenden:

Entscheidung

einblenden:

Projektinformation

einblenden:

Quelle 1

einblenden:
ausblenden:
Titel: Physical Review B
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: Woodbury, NY : Published by the American Physical Society through the American Institute of Physics
Seiten: - Band / Heft: 86 (24) Artikelnummer: 245405 Start- / Endseite: - Identifikator: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008