Baran Łukasz
Department of Theoretical Chemistry, Maria Curie Skłodowska University, 20-031 Lublin, Poland.
ACS Omega. 2021 Sep 21;6(39):25193-25200. doi: 10.1021/acsomega.1c02857. eCollection 2021 Oct 5.
We use coarse-grained molecular dynamics simulations to investigate the phase behavior of binary mixtures of di-substituted polyphenyl-like compounds and metal atoms of different sizes. We have estimated the possible on-surface behavior that could be useful for the target design of particular ordered networks. We have found that due to the variation of system conditions, we can observe the formation of the parallel, square, and triangular networks, Archimedean tessellation, and "spaghetti wires." All of these structures have been characterized by various order parameters.
我们使用粗粒度分子动力学模拟来研究二取代聚苯基类化合物与不同尺寸金属原子的二元混合物的相行为。我们估计了可能对特定有序网络的目标设计有用的表面行为。我们发现，由于系统条件的变化，我们可以观察到平行、方形和三角形网络、阿基米德镶嵌以及“意大利面条线”的形成。所有这些结构都通过各种序参量进行了表征。
