Physikalisch-Chemisches Institut, University of Zurich, Winterthurerstrasse 190, 8057 Zurich, Switzerland.
Nanoscale. 2013 Jun 21;5(12):5589-95. doi: 10.1039/c3nr00709j.
Hexagonal boron nitride (h-BN) adsorbed on metal surfaces shows great promise for applications in nanoscience. Depending on the nature of the substrate, effects such as an extended corrugation of the monolayer can be observed and utilized, e.g. for the patterning of adsorbed molecules. Here we present an in-depth computational study of the structural and electronic properties of a 6 nm Moiré pattern formed by a rotated layer of h-BN on a Cu(111) surface. In contrast to related systems, the h-BN layer undergoes only minute structural changes upon adsorption. Nevertheless, the projected density of states at various atoms in the cell and the electrostatic potential above the surface are periodically modulated, leading to the experimentally observed electronic corrugation. We rationalize this observation with the variation in adsorption registry resulting in periodic changes of the lateral, rather than vertical, h-BN-Cu distances.
六方氮化硼（h-BN）在金属表面上的吸附在纳米科学中的应用具有很大的前景。根据衬底的性质，可以观察到并利用单层的扩展波纹等效应，例如用于吸附分子的图案化。在这里，我们对由旋转的 h-BN 层在 Cu(111)表面上形成的 6nm Moiré 图案的结构和电子性质进行了深入的计算研究。与相关系统相比，h-BN 层在吸附后仅发生微小的结构变化。尽管如此，单元中各个原子的投影态密度和表面上方的静电势仍然周期性地调制，导致实验观察到的电子波纹。我们用吸附位置的变化来解释这一观察结果，这导致了横向而不是垂直的 h-BN-Cu 距离的周期性变化。
