Anomalous molecular orbital variation upon adsorption on a wide band gap insulator

Download statistics - Document (COUNTER):

Chen, W.; Tegenkamp, C.; Pfnür, H.; Bredow, T.: Anomalous molecular orbital variation upon adsorption on a wide band gap insulator. In: Journal of Chemical Physics 132 (2010), Nr. 21, 214706. DOI: https://doi.org/10.1063/1.3431755

Repository version

To cite the version in the repository, please use this identifier: https://doi.org/10.15488/2757

Selected time period:

year: 
month: 

Sum total of downloads: 120




Thumbnail
Abstract: 
It is commonly believed that organic molecules are physisorbed on the ideal nonpolar surfaces of wide band gap insulators with limited variation in the electronic properties of the adsorbate molecule. On the basis of first principles calculations within density functional theory (DFT) and GW approximation, we show that this is not generally true. We find that the molecular frontier orbitals undergo significant changes when a hydroxy acid (here we chose gluconic acid) is adsorbed on MgSO4 H2 O (100) surface due to the complex interaction between the molecule and the insulating surface. The predicted trend of the adsorption effect on the energy gap obtained by DFT is reversed when the surface polarization effect is taken into account via the many-body corrections. © 2010 American Institute of Physics.
License of this version: Es gilt deutsches Urheberrecht. Das Dokument darf zum eigenen Gebrauch kostenfrei genutzt, aber nicht im Internet bereitgestellt oder an Außenstehende weitergegeben werden.
Document Type: Article
Publishing status: publishedVersion
Issue Date: 2010
Appears in Collections:Fakultät für Mathematik und Physik

distribution of downloads over the selected time period:

downloads by country:

pos. country downloads
total perc.
1 image of flag of Germany Germany 64 53.33%
2 image of flag of United States United States 29 24.17%
3 image of flag of China China 12 10.00%
4 image of flag of Turkey Turkey 2 1.67%
5 image of flag of Ireland Ireland 2 1.67%
6 image of flag of Canada Canada 2 1.67%
7 image of flag of South Africa South Africa 1 0.83%
8 image of flag of Vietnam Vietnam 1 0.83%
9 image of flag of Taiwan Taiwan 1 0.83%
10 image of flag of Brazil Brazil 1 0.83%
    other countries 5 4.17%

Further download figures and rankings:


Hinweis

Zur Erhebung der Downloadstatistiken kommen entsprechend dem „COUNTER Code of Practice for e-Resources“ international anerkannte Regeln und Normen zur Anwendung. COUNTER ist eine internationale Non-Profit-Organisation, in der Bibliotheksverbände, Datenbankanbieter und Verlage gemeinsam an Standards zur Erhebung, Speicherung und Verarbeitung von Nutzungsdaten elektronischer Ressourcen arbeiten, welche so Objektivität und Vergleichbarkeit gewährleisten sollen. Es werden hierbei ausschließlich Zugriffe auf die entsprechenden Volltexte ausgewertet, keine Aufrufe der Website an sich.

Search the repository


Browse