论文标题
第一空间傅立叶谐波中层间相互作用的势能表面的通用描述
Universal description of potential energy surface of interlayer interaction in two-dimensional materials by first spatial Fourier harmonics
论文作者
论文摘要
我们提出了一个假设，即在不同的2D材料中层间相互作用的势能表面（PE）可以通过第一个空间傅立叶谐波普遍描述。该陈述（以前检查了在不同组合中以不同组合中的石墨烯和六角硼层之间的相互作用）在本文中已通过氢氟化石墨烯（HFG）双层均具有氢键在室内层界面处的氟和氢之间的氢键。 HFG双层的PE是通过用范德华校正的密度功能理论计算获得的。基于第一个傅立叶谐波的分析表达式描述了对应于HFG层的对称的PES的分析表达式。发现计算出的PE可以用第一个傅立叶谐波描述，相对于PES波纹，其精度为3 \％。估计剪切模式频率，剪切模量和屏障，用于估计层与HFG双层均不相比状态的相对旋转。另外，由于层之间的化学反应，HFG双层相对于HF分子的形成是稳定的。
We propose a hypothesis that the potential energy surface (PES) of interlayer interaction in diverse 2D materials can be universally described by the first spatial Fourier harmonics. This statement (checked previously for the interactions between graphene and hexagonal boron nitride layers in different combinations) is verified in the present paper for the case of hydrofluorinated graphene (HFG) bilayer with hydrogen bonding between fluorine and hydrogen at the interlayer interface. The PES for HFG bilayer is obtained through density functional theory calculations with van der Waals corrections. An analytical expression based on the first Fourier harmonics describing the PES which corresponds to the symmetry of HFG layers is derived. It is found that the calculated PES can be described by the first Fourier harmonics with the accuracy of 3\% relative to the PES corrugation. The shear mode frequency, shear modulus and barrier for relative rotation of the layers to incommensurate states of HFG bilayer are estimated. Additionally it is shown that HFG bilayer is stable relative to the formation of HF molecules as a result of chemical reactions between the layers.
