范德华相互作用的方向性：4-乙酰基联苯吸附在Au（111）上的情况
Directionality in van der Waals Interactions: the Case of 4-Acetylbiphenyl Adsorbed on Au(111)
摘要：
本文对4-乙酰基联苯分子在Au（111）表面的吸附及其在主要方向上的扩散性质进行了理论研究。由吸附引起的分子结构变化导致$π$ -系统更强的共轭。该分子以平坦构型吸附在表面上，沿[110]和[112]方向具有大致相同的结合能，与实验结果吻合良好。此外，扩散障碍意味着一个重要的方向性的分子表面相互作用。这有点令人惊讶，因为我们的计算表明，占主导地位的相互作用是长程分子表面范德华相互作用。尽管它的弱点，范德华相互作用歧视的优先吸附位点，以及施加的分子几何形状，需要考虑合理化时的扩散障碍。
英文摘要：
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 $π$-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.
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