Weak interactions play a very important role in the fields of supramolecular chemistry, molecular physics, materials science, etc. They have a great impact on the structure of the compounds in the gas, liquid and solid phases and the mechanism of some reaction processes. In this study, we visualized the intermolecular interactions between H₂O and different graphene systems through density functional theory. Because the surface of Graphene oxide (GO) has epoxy groups, hydroxyl groups, and other oxygen-containing groups. These groups are prone to hydrogen bonding with hydrogen atoms of H₂O, and we further explain some of them based on the acid-base theory. Also, we obtained the components of interactions between different graphene complex and H₂O by energy decomposition. Then we found that for systems with moderate strength hydrogen bonding, such as hydroxyl functional group systems, electrostatic attraction is dominant while the dispersion attraction and induction function play an auxiliary role together.

弱相互作用在超分子化学，分子物理学，材料科学等领域中起着非常重要的作用。它们对气相，液相和固相中化合物的结构以及某些反应过程的机理具有重大影响。在这项研究中，我们通过密度泛函理论可视化了H ₂ O与不同石墨烯系统之间的分子间相互作用。因为氧化石墨烯（GO）的表面具有环氧基，羟基和其他含氧基团。这些基团易于与H ₂ O的氢原子发生氢键键合，我们将基于酸碱理论进一步解释其中的一些基团。此外，我们获得了不同石墨烯配合物与H ₂之间相互作用的组分O通过能量分解。然后我们发现，对于具有中等强度氢键键合的系统（例如羟基官能团系统），静电吸引起主要作用，而分散吸引和感应作用共同起辅助作用。