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We report on a theoretical study of adsorption of 4-Acetylbiphenyl moleculeand its diffusion properties in the main directions of the Au(111) surface.Structural changes of the molecule, which are induced by adsorption lead tostronger conjugation of the $\pi$-system. The molecule is adsorbed in a flatconfiguration 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 themolecule-surface interactions. This is somewhat surprising because ourcalculations show that the prevailing interaction is the long-rangemolecule-surface van der Waals interaction. Despite of its weakness, the vander Waals interaction discriminates the preferential adsorption sites as wellas imposes a molecular geometry that needs to be considered when rationalizingthe diffusion barriers.

Directionality in van der Waals Interactions: the Case of 4-Acetylbiphenyl Adsorbed on Au(111)