In order to study local properties of the adsorbate molecules, we model the adsorption systems as clusters, calculate their energectics and geometries using DFT, and simulate the STM images.

• 为了研究吸附分子的局域性质，我们采用团簇模型模拟表面吸附体系，使用电子密度泛函理论计算了体系的能量和构型，模拟了STM图象。