Šimėnas M, Tornau E E
Semiconductor Physics Institute, Center for Physical Sciences and Technology, A. Goštauto 11, LT-01108, Vilnius, Lithuania.
J Chem Phys. 2014 Aug 7;141(5):054701. doi: 10.1063/1.4891245.
The model of melamine molecules ordering into planar honeycomb and closed packed phases is proposed. To account for the "side-to-side" melamine-melamine molecular interactions, we use the version of the antiferromagnetic Blume-Capel model with some exclusions. The model is solved by Monte Carlo calculations on a triangular lattice, a slightly rescaled version of Au(111) and Ag(111) lattices on which the main experimental data are obtained. The ordered phases are formed when mutual distance between the centers of molecules is within sixth and seventh nearest neighbor distances of rescaled substrate lattice. We obtain the ground state phase diagram with honeycomb and three closed-packed phases and density-temperature phase diagram with three pure phases (gas, honeycomb, and close-packed) and their two-phase coexistences.
提出了三聚氰胺分子排列成平面蜂窝状和密堆积相的模型。为了解释三聚氰胺-三聚氰胺分子的“侧向”相互作用,我们使用了具有一些排除条件的反铁磁布卢姆-卡佩尔模型版本。该模型通过在三角形晶格上进行蒙特卡罗计算求解,三角形晶格是获得主要实验数据的Au(111)和Ag(111)晶格的略微缩放版本。当分子中心之间的相互距离在缩放后的衬底晶格的第六和第七近邻距离内时,形成有序相。我们得到了具有蜂窝状和三个密堆积相的基态相图,以及具有三个纯相(气体、蜂窝状和密堆积)及其两相共存的密度-温度相图。