Details
| Original language | English |
|---|---|
| Article number | 214706 |
| Journal | Journal of Chemical Physics |
| Volume | 132 |
| Issue number | 21 |
| Publication status | Published - Apr 2010 |
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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Chemical Physics, Vol. 132, No. 21, 214706, 04.2010.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Anomalous molecular orbital variation upon adsorption on a wide band gap insulator
AU - Chen, Wei
AU - Tegenkamp, Christoph
AU - Pfnür, Herbert
AU - Bredow, Thomas
PY - 2010/4
Y1 - 2010/4
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=77953598971&partnerID=8YFLogxK
U2 - 10.1063/1.3431755
DO - 10.1063/1.3431755
M3 - Article
AN - SCOPUS:77953598971
VL - 132
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 21
M1 - 214706
ER -