التفاصيل البيبلوغرافية
| العنوان: |
C6H6/Au(111): Interface dipoles, band alignment, charging energy, and van der Waals interaction. |
| المؤلفون: |
Abad, E., Dappe, Y. J., Martínez, J. I., Flores, F., Ortega, J. |
| المصدر: |
Journal of Chemical Physics; 1/28/2011, Vol. 134 Issue 4, p044701, 8p |
| مصطلحات موضوعية: |
SOLID-liquid interfaces, BENZENE, GOLD, ELECTRONIC structure, ADSORPTION (Chemistry), VAN der Waals forces, CHARGE transfer |
| مستخلص: |
We analyze the benzene/Au(111) interface taking into account charging energy effects to properly describe the electronic structure of the interface and van der Waals interactions to obtain the adsorption energy and geometry. We also analyze the interface dipoles and discuss the barrier formation as a function of the metal work-function. We interpret our DFT calculations within the induced density of interface states (IDIS) model. Our results compare well with experimental and other theoretical results, showing that the dipole formation of these interfaces is due to the charge transfer between the metal and benzene, as described in the IDIS model. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
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