二维材料层间相互作用势能面的一阶空间傅里叶谐波普适描述
Universal description of potential energy surface of interlayer interaction in two-dimensional materials by first spatial Fourier harmonics
摘要：
提出了一个假设，即不同二维材料层间相互作用的势能面（PES）可以用一阶空间傅里叶谐波统一描述。这种说法（检查之前的石墨烯和六方氮化硼层之间的相互作用，在不同的组合）在本文件中验证的氢氟化石墨烯（HFG）双层的情况下，氟和氢之间的氢键在层间界面。通过范德华修正的密度泛函理论计算得到了HFG双层膜的势能面。基于一阶傅立叶谐波的解析表达式描述对应于HFG层的对称性的PES推导。结果表明，计算得到的PES可以用一阶傅里叶谐波来描述，其精度相对于PES谐波约为3%.估计了HFG双层膜的剪切模频率、剪切模量和相对转动到无公度态的势垒。此外，它表明，HFG双层是稳定的相对于HF分子的形成，作为层之间的化学反应的结果。
英文摘要：
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.
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