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research article

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

Chen, Wei  
•
Tegenkamp, Christoph
•
Pfnür, Herbert
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2010
The Journal of Chemical Physics

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 MgSO(4)center dot H(2)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.

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Type
research article
DOI
10.1063/1.3431755
Author(s)
Chen, Wei  
•
Tegenkamp, Christoph
•
Pfnür, Herbert
•
Bredow, Thomas
Date Issued

2010

Publisher

American Institute of Physics

Published in
The Journal of Chemical Physics
Volume

132

Issue

21

Article Number

214706

Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
ITP  
Available on Infoscience
January 4, 2016
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/121946
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