Lawes Patrick, Boero Mauro, Barhoumi Rabei, Klyatskaya Svetlana, Ruben Mario, Bucher Jean-Pierre
Institut de Physique et de Chimie de Matériaux (IPCMS), Université de Strasbourg, UMR 7504, F-67034 Strasbourg, France.
Institute of Nanotechnology and Institute of Quantum Materials and Technology (IQMT), Karlsruhe Institute of Technology, 76131 Karlsruhe, Germany.
Nanomaterials (Basel). 2023 Aug 1;13(15):2232. doi: 10.3390/nano13152232.
Nanostructures, fabricated by locating molecular building blocks in well-defined positions, for example, on a lattice, are ideal platforms for studying atomic-scale quantum effects. In this context, STM data obtained from self-assembled Bis(phthalocyaninato) Terbium (III) (TbPc) single-molecule magnets on various substrates have raised questions about the conformation of the TbPc molecules within the lattice. In order to address this issue, molecular dynamics simulations were carried out on a 2D assembly of TbPc molecules. The calculations are in excellent agreement with the experiment, and thus improve our understanding of the self-assembly process. In particular, the calculated electron density of the molecular assembly compares well with STM contrast of self-assembled TbPc on Au(111), simultaneously providing the conformation of the two Pc ligands of the individual double-decker molecule. This approach proves valuable in the identification of the STM contrast of LnPc layers and could be used in similar cases where it is difficult to interpret the STM images of an assembly of molecular complexes.
通过将分子构建单元定位在明确的位置（例如在晶格上）制造的纳米结构，是研究原子尺度量子效应的理想平台。在这种情况下，从自组装的双（酞菁）铽（III）（TbPc）单分子磁体在各种衬底上获得的扫描隧道显微镜（STM）数据，引发了关于晶格内TbPc分子构象的问题。为了解决这个问题，对TbPc分子的二维组装体进行了分子动力学模拟。计算结果与实验结果非常吻合，从而增进了我们对自组装过程的理解。特别是，计算得到的分子组装体的电子密度与在Au(111)上自组装的TbPc的STM对比度相当，同时给出了单个双层分子的两个酞菁配体的构象。这种方法在识别LnPc层的STM对比度方面被证明是有价值的，并且可用于类似的难以解释分子复合物组装体的STM图像的情况。
