Details
| Original language | English |
|---|---|
| Pages (from-to) | 9337-9340 |
| Number of pages | 4 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 11 |
| Issue number | 41 |
| Publication status | Published - 22 Oct 2009 |
Abstract
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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Physical Chemistry Chemical Physics, Vol. 11, No. 41, 22.10.2009, p. 9337-9340.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - The interplay of van der Waals and weak chemical forces in the adsorption of salicylic acid on NaCl(001)
AU - Chen, Wei
AU - Tegenkamp, Christoph
AU - Pfnür, Herbert
AU - Bredow, Thomas
PY - 2009/10/22
Y1 - 2009/10/22
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=70350057319&partnerID=8YFLogxK
U2 - 10.1039/b911944b
DO - 10.1039/b911944b
M3 - Article
AN - SCOPUS:70350057319
VL - 11
SP - 9337
EP - 9340
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 41
ER -