论文部分内容阅读
STM实验发现长链烷烃分子能够改善多种有机分子的吸附性能,本文利用CVFF力场对长链烷烃与石墨吸附体系进行了分子力学模拟,用半经验ZINDO/1,AM1方法对烷基取代酞菁和卟啉的STM形貌反差机制进行了研究.理论计算表明,长链烷烃分子与基底的吸附作用增强了分子的吸附稳定性,而烷烃分子间的二维结晶作用使取代酞菁和卟啉分子形成密排的二维有序结构.前线轨道电子密度和STM实验结果比较证明,分子核部分的电子性质和烷基部分的几何结构决定了取代酞蓄和卟啉分子的STM形貌反差.
STM experiments show that long-chain paraffin molecules can improve the adsorption performance of a variety of organic molecules. In this paper, the molecular dynamics simulation of long-chain paraffins and graphite adsorption systems was carried out by CVFF force field. The semi-empirical ZINDO / 1, Theoretical studies have shown that the adsorption of long-chain alkane molecules on the substrate enhances the adsorption stability of molecules, while the two-dimensional crystallization between alkanes molecules results in the substitution of phthalocyanine and porphyrin Morpholine molecules form dense two-dimensional ordered structure.Comparisons of front orbital electron density and STM experimental results show that the electronic properties of the core and the geometry of the alkyl moiety determine the contrast of the STM morphology of the substituted phthalocyanine and porphyrin molecules .