Fedorov Igor
Kemerovo State University, Krasnaya 6, 650000 Kemerovo, Russia.
Materials (Basel). 2025 Apr 14;18(8):1790. doi: 10.3390/ma18081790.
Graphene is a modern material with unique properties which is used to create prototypes of gas, mechanical, and biological sensors. The non-covalent functionalization of graphene expands the scope of its practical application. Therefore, graphene-based van der Waals heterostructures are used to create various electronic devices. Thus, for a better understanding of physicochemical properties of graphene-based materials, it is necessary to study the role of van der Waals interactions in such structures in greater detail. This paper presents a study of the electron properties of structures such as graphene/benzene, graphene/graphene, and graphene/hBN within the framework of density functional theory with van der Waals interactions. Topological properties of electron densities were studied using the quantum theory of atoms in molecules. Visualization of the regions of van der Waals interaction and calculation of the charges of the regions describing the van der Waals interaction were possible due to the use of the reduced density gradient function. A comparison of the characteristics of the critical points of the electron density of graphene/graphene and graphene/hBN van der Waals heterostructures was also performed, which allowed us to compare the parameters of van der Waals interactions between different configurations of the systems under study.
石墨烯是一种具有独特性质的现代材料，可用于制造气体、机械和生物传感器的原型。石墨烯的非共价功能化扩展了其实际应用范围。因此，基于石墨烯的范德华异质结构被用于制造各种电子器件。因此，为了更好地理解基于石墨烯材料的物理化学性质，有必要更详细地研究范德华相互作用在这类结构中的作用。本文在考虑范德华相互作用的密度泛函理论框架内，对石墨烯/苯、石墨烯/石墨烯和石墨烯/hBN等结构的电子性质进行了研究。利用分子中原子的量子理论研究了电子密度的拓扑性质。由于使用了约化密度梯度函数，使得范德华相互作用区域的可视化以及描述范德华相互作用区域的电荷计算成为可能。还对石墨烯/石墨烯和石墨烯/hBN范德华异质结构的电子密度临界点特征进行了比较，这使我们能够比较所研究系统不同构型之间的范德华相互作用参数。
