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  4. The interplay of van der Waals and weak chemical forces in the adsorption of salicylic acid on NaCl(001)
 
research article

The interplay of van der Waals and weak chemical forces in the adsorption of salicylic acid on NaCl(001)

Chen, Wei  
•
Tegenkamp, Christoph
•
Pfnür, Herbert
Show more
2009
Physical Chemistry Chemical Physics

The role of long range dispersion forces plays a significant role in the adsorption of weakly chemisorbed molecules, as demonstrated by our first-principles calculations with the van der Waals density functional (vdW-DF) applied to the model system salicylic acid (SA) on the NaCl(001) surface. While the vdW interaction accounts for more than half of the adsorption energy, the equilibrium geometry is still mostly determined by the chemical interaction between O and Na atoms. This seems to be due to a compensation effect of the vdW interaction in different parts of the planar SA molecule. The inclusion of the vdW interaction also results in a closer alignment of the highest occupied orbital of SA and the valence band maximum of NaCl(001) as a consequence of stronger hybridizations.

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Type
research article
DOI
10.1039/b911944b
Author(s)
Chen, Wei  
Tegenkamp, Christoph
Pfnür, Herbert
Bredow, Thomas
Date Issued

2009

Publisher

Royal Society of Chemistry

Published in
Physical Chemistry Chemical Physics
Volume

11

Issue

41

Article Number

9337

Editorial or 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/20.500.14299/121950
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