论文标题
范德华相互作用中的方向性：4-乙酰基苯基吸附在AU上的情况（111）
Directionality in van der Waals Interactions: the Case of 4-Acetylbiphenyl Adsorbed on Au(111)
论文作者
论文摘要
我们报告了4-乙酰苯基分子的吸附及其扩散特性在AU（111）表面的主要方向上的理论研究。通过吸附引起的分子的结构变化会导致$π$ - 系统的更强结合。该分子在表面上以平坦的构型吸附，沿[110]和[112]方向的结合能大致相同，并且与实验非常吻合。此外，扩散屏障意味着分子表面相互作用的重要方向性。这有点令人惊讶，因为我们的计算表明，现行的相互作用是远距离分子表面范德华相互作用。尽管范德华相互作用很弱，但仍区分了优先吸附位点，并施加了在合理化扩散屏障时需要考虑的分子几何形状。
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.
