| Autor: |
Zobac, V., Robles, R., Lorente, N. |
| Rok vydání: |
2020 |
| Předmět: |
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| Zdroj: |
J. Phys. Chem. C 2020, 124, 4545 |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1021/acs.jpcc.9b09599 |
| Popis: |
We report on a theoretical study of adsorption of 4-Acetylbiphenyl molecule and its diffusion properties in the main directions of the Au(111) surface. Structural changes of the molecule, which are induced by adsorption lead to stronger conjugation of the $\pi$-system. The molecule is adsorbed in a flat configuration on the surface with roughly the same binding energy along the [110] and [112] directions, in good agreement with experiments. Furthermore, the diffusion barriers imply an important directionality of the molecule-surface interactions. This is somewhat surprising because our calculations show that the prevailing interaction is the long-range molecule-surface van der Waals interaction. Despite of its weakness, the van der Waals interaction discriminates the preferential adsorption sites as well as imposes a molecular geometry that needs to be considered when rationalizing the diffusion barriers. |
| Databáze: |
arXiv |
| Externí odkaz: |
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