Institute of Textiles and Clothing, Hong Kong Polytechnic University, Hung Hom, Hong Kong.
Nanoscale. 2013 Aug 7;5(15):6736-41. doi: 10.1039/c3nr01854g.
Graphene layer-layer interaction is explored as a function of the misorientation angle. A stepwise potential energy surface (PES), where the optimized commensurate configuration (AB stacking) corresponds to the global minimum and all incommensurate configurations correspond to nearly equal energies, is shown. The stepwise behavior is attributed to the alternating appearance of AB and AA stacking-like areas and the transition areas between them. Further, the PES of most incommensurate configurations is found to be ultra-smooth. Based on this, the puzzling experimental observation of graphite flake self-retraction is successfully explained.
研究了石墨烯层-层相互作用作为取向角的函数。展示了一个逐步的势能表面（PES），其中优化的共形配置（AB 堆叠）对应于全局最小值，所有非共形配置对应于几乎相等的能量。这种逐步行为归因于 AB 和 AA 堆叠样区域的交替出现以及它们之间的过渡区域。此外，发现大多数非共形配置的 PES 是超光滑的。基于此，成功解释了石墨薄片自缩回的令人困惑的实验观察。
