Anomalous molecular orbital variation upon adsorption on wide band gap insulator

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

2010-03-05

arxiv.org/abs/1003.1237v2

Physics

Condensed Matter

Materials Science

5 pages, 3 figures

Scientific paper

10.1063/1.3431755

It is commonly believed that organic molecules are physisorbed on the ideal non-polar surfaces of wide band gap insulators with limited variation of 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$$\cdot$H$_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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