通过不同烷基链取代调控喹吖啶酮分子在Ag(110)表面上的自组织结构

采用低能电子衍射、扫描隧道显微镜、第一性原理密度泛函理论计算以及分子力学计算，分别对不同烷基链取代的喹吖啶酮（QA）分子在Ag（110）基底上的吸附和生长进行了研究．QA和Ag基底的相互作用主要来自分子中0原子和Ag基底的共价键，它决定了分子的取向和最优吸附位置；而烷基链决定了分子吸附层的取向，QA分子间的排列可以通过烷基链的长度来调节．由此借助调节烷基链的长度，能够可控地制备具有不同物理性质的单层分子薄膜．

Modulation of quinacridone derivatives nanostructures by lateral Alkyl chains on Ag(110)

Low energy electron diffraction, scanning tunneling microscopy, first-principles density-functional theory, and molecular mechanics calculations were used to analyze the adsorption and growth of quinacridone derivatives (QA) with alkyl chains of 4 and 16 carbon atoms on an Ag(110) substrate. It is found that the alkyl chains determine the orientation of the molecular overlayers, while the interaction of QA and the Ag substrate is primarily due to chemical bonding of oxygen to the silver substrate, which determines the molecular orientation and preferred adsorption site. The intermolecular arrangement can be adjusted by varying the length of alkyl chains, thus uniform QA films may be fabricated with very well controlled physical properties.