Modulation of Graphene Interlayer Spacing by Superatoms

Due to the limited variety of natural atoms and the preparation of nanoparticles with low size polydispersity, it is still a challenge to adjust the interesting properties of graphene at the atomic level by changing its interlayer spacing. Here, we demonstrate that superatoms can fill the deficiency by providing adjustable and stable intercalation units between graphene layers, offering effective control of the interlayer distance. Our calculations show that for Au20 superatoms intercalating between graphene interlayers, as their density increases from 2.1 x 10-3 to 4.0 x 10-3 superatom/angstrom 2, the graphene interlayer spacing increases from 9.3 to 11.4 angstrom. The Au20 maintains to be in a dispersion interaction-dominated physical adsorption state with the graphene layer till the density is decreased to 1.6 x 10-3 superatom/angstrom 2, after which the graphene can crush Au20, resulting in a graphene structure with chemical adsorption of the deformed Au20. This work suggests that superatoms can have an important prospect in membrane separation applications.