Physik-Department E20, Technische Universität München , D-85748 Garching, Germany.
Theoretische Chemie, Technische Universität München , D-85748 Garching, Germany.
Nano Lett. 2016 Mar 9;16(3):1884-9. doi: 10.1021/acs.nanolett.5b05026. Epub 2016 Feb 5.
Bisphenol A (BPA) aggregates on Ag(111) shows a polymorphism between two supramolecular motifs leading to formation of distinct networks depending on thermal energy. With rising temperature a dimeric pairing scheme reversibly converts into a trimeric motif, which forms a hexagonal superstructure with complex dynamic characteristics. The trimeric arrangements notably organize spontaneously into a self-assembled one-component array with supramolecular BPA rotors embedded in a two-dimensional stator sublattice. By varying the temperature, the speed of the rotors can be controlled as monitored by direct visualization. A combination of scanning tunneling microscopy and dispersion-corrected density-functional tight-binding (DFTB-vdW(surf)) based molecular modeling reveals the exact atomistic position of each molecule within the assembly as well as the driving force for the formation of the supramolecular rotors.
双酚 A（BPA）在 Ag（111）上的聚集表现出两种超分子基序之间的多态性，这导致了不同网络的形成，具体取决于热能。随着温度的升高，二聚体配对方案可逆地转化为三聚体基序，该基序形成具有复杂动态特性的六方超结构。三聚体排列显著地自发组织成自组装的单组分阵列，其中超分子 BPA 转子嵌入二维定子亚晶格中。通过改变温度，可以通过直接可视化监测转子的速度来控制。扫描隧道显微镜和基于色散校正密度泛函紧束缚（DFTB-vdW(surf)）的分子建模的组合揭示了组装体内每个分子的确切原子位置以及形成超分子转子的驱动力。
