静电场驱动有机低聚物在ZnO表面的取向
Electrostatic Field Driven Alignment of Organic Oligomers on ZnO Surfaces
摘要：
采用第一性原理密度泛函理论和非经验包埋方法研究了有机低聚物在ZnO（$10\bar{1}0$）表面的物理吸附。我们发现，在平面内的位置和取向的分子是完全由它们的四极矩耦合到周期性的偶极电场存在于半导体表面。吸附与垂直于表面的分子偶极矩的形成相关联，该分子偶极矩与分子-基底相互作用能具有意想不到的线性关系。长的低聚物，如sexiphenyl成为良好的对齐与稳定能量的几个100毫电子伏沿行的正电场，在最近的实验完全一致。这些发现定义了一个新的路线实现高度有序的自组装阵列的低聚物/聚合物的ZnO（$10\bar{1}0$）和类似的表面。
英文摘要：
We study the physisorption of organic oligomers on the ZnO($10\bar{1}0$) surface using first-principles density-functional theory and non-empirical embedding methods. We find that both in-plane location and orientation of the molecules are completely determined by the coupling of their quadrupole moments to the periodic dipolar electric field present at the semiconductor surface. The adsorption is associated with the formation of a molecular dipole moment perpendicular to the surface, which bears an unexpected linear relation to the molecule-substrate interaction energy. Long oligomers such as sexiphenyl become well-aligned with stabilization energies of several 100 meV along rows of positive electric field, in full agreement with recent experiments. These findings define a new route towards the realization of highly-ordered self-assembled arrays of oligomers/polymers on ZnO($10\bar{1}0$) and similar surfaces.
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