Abstract

The electrical properties of C₆₀F₁₈ fluorofullerene molecules with a high electric dipole moment during their physical adsorption on various surfaces were studied in order to investigate the possibility of creating interfaces with specified physical and chemical characteristics and controlling their properties. Spatial maps of the electrostatic potential and electric field strength of a single molecule were obtained. The distribution of the electrostatic potential of single-layer and multilayer, close-packed and sparse, as well as ordered and disordered ensembles of fluorofullerene molecules C₆₀F₁₈ earlier observed in experiments, and their effect on the substrate were modeled using the density functional theory. The calculations confirmed the experimentally established splitting of the F1s level in an electric field directed along the axis of symmetry of the molecule (linear Stark effect). Based on the nature of the interaction of the adsorbate molecules with the substrate and with each other, the influence of collective electrostatic effects on the monolayer structure and the shift of the core electronic levels, conclusions were drawn about the presence of local electric fields above the island film and in the near-surface region of the substrate, and the film growth process. The results of this study can be used to interpret the electrostatic potential distributions obtained by scanning quantum dot microscopy.

中文翻译：

---

极性 C60F18 分子在化学惰性表面上的自组装岛型薄膜的电性能建模

摘要

研究了具有高电偶极矩的C ₆₀ F ₁₈氟富勒烯分子在各种表面物理吸附过程中的电学性质，以研究创建具有特定物理和化学特性的界面并控制其性质的可能性。获得了单个分子的静电势和电场强度的空间图。_{氟富勒烯分子C 60} F ₁₈的单层和多层、密排和稀疏、有序和无序集合体的静电势分布早期在实验中观察到，并且它们对基板的影响使用密度泛函理论建模。计算证实了实验确定的 F1的分裂沿分子对称轴定向的电场中的水平（线性斯塔克效应）。基于被吸附物分子与基底以及彼此之间相互作用的性质、集体静电效应对单层结构的影响以及核心电子能级的移动，得出了在吸附质上方存在局部电场的结论。岛状薄膜和在衬底的近表面区域，以及薄膜的生长过程。本研究的结果可用于解释扫描量子点显微镜获得的静电势分布。