用相互作用位点模型预测表面分子自组织模式
Predicting patterns for molecular self-organization on surfaces using interaction-site models
摘要：
在纳米尺度上相互作用的分子结构单元自发地组织成稳定的单层，其在原子基底表面上显示出有趣的长程有序基序。如果适当控制，图案化过程代表了制造实用纳米器件的可行途径。考虑到这一目标，我们试图通过一个相互作用的网站模型捕捉的自组装过程的显着特点。结构单元的几何形状、底层基质的对称性以及相互作用的强度和范围编码了自组装过程。通过蒙特卡罗模拟，我们预测了各种各样的有序基序，很好地再现了实验结果。在这里，我们详细探讨了系统的相行为的温度和晶格常数的底层基板。我们的方法适用于调查的紧急模式的稳定性，以及确定的熔融过渡监测适当的序参量的性质。
英文摘要：
Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately controlled, represents a viable route to manufacture practical nanodevices. With this goal in mind, we seek to capture the salient features of the self-assembly process by means of an interaction-site model. The geometry of the building blocks, the symmetry of the underlying substrate, and the strength and range of interactions encode the self-assembly pro- cess. By means of Monte Carlo simulations, we have predicted an ample variety of ordering motifs which nicely reproduce the experimental results. Here, we explore in detail the phase behavior of the system in terms of the temperature and the lattice constant of the underlying substrate. Our method is suitable to investigate the stability of the emergent patterns as well as to identify the nature of the melting transition monitoring appropriate order parameters.
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