Hollweger Simon B, Werkovits Anna, Hofmann Oliver T
Institute of Solid State Physics, Graz University of Technology, NAWI Graz, Petersgasse 16/II, Graz 8010, Austria.
J Phys Chem C Nanomater Interfaces. 2025 Jul 9;129(28):13023-13029. doi: 10.1021/acs.jpcc.5c02249. eCollection 2025 Jul 17.
The intentional growth of metastable surface structures of organic molecules adsorbed on inorganic substrates is a challenging task. It is usually unclear which kinetic mechanism leads to the metastable surface polymorph after a deposition experiment. In this work, we computationally investigate a growth procedure that allows to intentionally grow a defined metastable surface structure starting from thermodynamic equilibrium. This procedure is applicable to organic-inorganic interface systems that exhibit a thermodynamically stable structure that can be exploited to grow the metastable target structure. With specific temperature and pressure changes in the system, a significant yield of the target polymorph can be achieved. We demonstrate this procedure on a simplified microscopic interface system of rectangular molecules adsorbing on a square lattice substrate with kinetic Monte Carlo growth simulations.
在无机衬底上吸附的有机分子亚稳态表面结构的有意生长是一项具有挑战性的任务。在沉积实验之后，通常不清楚哪种动力学机制会导致亚稳态表面多晶型物。在这项工作中，我们通过计算研究了一种生长过程，该过程允许从热力学平衡开始有意生长出确定的亚稳态表面结构。此过程适用于有机-无机界面系统，该系统呈现出一种热力学稳定结构，可用于生长亚稳态目标结构。通过系统中特定的温度和压力变化，可以实现目标多晶型物的高产率。我们通过动力学蒙特卡罗生长模拟，在矩形分子吸附在方形晶格衬底上的简化微观界面系统上演示了此过程。
