Laskowski Robert, Blaha Peter, Gallauner Thomas, Schwarz Karlheinz
Institute of Materials Chemistry, Technische Universität Wien, Getreidemarkt 9/165TC, A-1060 Vienna, Austria.
Phys Rev Lett. 2007 Mar 9;98(10):106802. doi: 10.1103/PhysRevLett.98.106802. Epub 2007 Mar 7.
An alternative model of the hexagonal boron nitride (h-BN) on nanomesh on the Rh(111) surface is presented. It explains the observed ultraviolet photoelectron spectroscopy spectra and reproduces experimental STM images introducing, instead of two, only one strongly corrugated layer of h-BN covering the whole Rh surface. In order to optimize the geometry of the BN layer we calculate the forces by density functional theory and analyze the interactions in the system. The final geometry is a result of a competition between BN-metal attraction or repulsion and elastic properties of the isolated h-BN layer. The calculated bonding energy is around 0.33 eV per BN molecule with a corrugation close to 0.55 A.
提出了一种关于铑（Rh）(111)表面纳米网结构上六方氮化硼（h-BN）的替代模型。该模型解释了观察到的紫外光电子能谱，并再现了实验扫描隧道显微镜（STM）图像，其中仅引入了一个强烈起伏的h-BN层来覆盖整个Rh表面，而非两个。为了优化BN层的几何结构，我们通过密度泛函理论计算了作用力，并分析了系统中的相互作用。最终的几何结构是BN与金属之间的吸引或排斥以及孤立h-BN层的弹性性质之间竞争的结果。计算得到的每个BN分子的结合能约为0.33电子伏特，起伏接近0.55埃。
