论文标题
断开压力振荡,导致石墨烯纳米泡中的高度离散化
Disjoining pressure oscillations causing height discretization in graphene nanobubbles
论文作者
论文摘要
最近的实验和计算机模拟观察到范德华异质结构中纳米泡的各种几何形成。在研究良好的圆顶和帐篷几何形状中,煎饼石墨烯纳米泡(GNB)尚未理解。这种更奇特的形式表现出垂直大小的离散值,仅在GNB内部的几个直径的几个直径。我们开发了一个基于膜理论的模型,并限制了流体热力学。我们的方法描述了这种平坦GNB的平衡特性。我们表明,离散的煎饼几何形状是GNB内部的被捕获的流体引起的压力的结果。计算出的总能量定义了具有煎饼高度的亚稳态状态的离散级数,该状态是分子直径的倍数。我们观察到,总能量最小值的值和分布至关重要取决于温度。随着温度变大,亚稳态状态之间的能屏障减小。另外,我们证明,在足够低的膜覆盖能和少量的捕获分子的情况下,煎饼形式是有利的。这些属性与已发布的模拟和实验一致。我们的结果与分子动力学结果的数值比较还显示了所提出的模型的适当性。
Recent experiments and computer simulations observe various geometrical formations of nanobubbles in van der Waals heterostructures. Among the well studied dome and tent geometries, there is yet least understood pancake graphene nanobubbles (GNB). This more exotic form exhibits discrete values of vertical sizes around just a few diameters of the molecules trapped inside the GNBs. We develop a model based on the membrane theory and confined fluids thermodynamics. Our approach describes the equilibrium properties of such flat GNBs. We show that discrete pancake geometry is the result of disjoining pressure induced by the trapped fluid inside GNB. The calculated total energy defines a discrete series of the metastable states with the pancake heights, which are multiple to molecular diameter. We observe that the value and the distribution of the total energy minima crucially depend on the temperature. The energy barriers between metastable states decrease as the temperature becomes larger. Also, we demonstrate that the pancake forms are favorable in the cases of sufficiently low membrane-substrate adhesion energy and the small number of trapped molecules. These properties are in agreement with the published simulations and experiments. The numerical comparison of our result with molecular dynamics results additionally shows the adequacy of the proposed model.