▎ 摘　　要

NOVELTY - Defective wettability between graphene and metal by forecasting method comprises introducing graphene and metal clusters into defects by calculating the adsorption energy and bond energy and structure changes, and predict the wettability of different defects of graphene and metal. USE - The method is useful for defective wettability between graphene and metal by forecasting method (claimed). DETAILED DESCRIPTION - Defective wettability between graphene and metal by forecasting method comprises introducing graphene and metal clusters into defects by calculating the adsorption energy and bond energy and structure changes, and predict the wettability of different defects of graphene and metal, (i) constructing a graphene model with different defect types and a metal Al13 cluster and a Cu13 cluster model, combining the defect-free graphene and the graphene containing different defects with the metal cluster structure, and then carrying out structure optimization to obtain most stable structure, and calculating adsorption energy, bond energy and structure, where the defects is vacancy defects, doped nickel defects, adsorption of nickel defects, all calculation results should be compared with the actual wetting effect between graphene and metal after the introduction of defects, after determining the introduction of defects on the wettability between graphene and metal, preparing and modifying high-performance metal-based graphene composites to provide forecasting method, while ensuring the reliability of the calculation method, introducing of defects in the graphene structure and metal Al13 clusters or Cu13 cluster structure model building method including (i) according to graphene carbon atoms to SP2 hybrid honeycomb planar film formed, where the plane structure parameters are each C atom connected with the surrounding 3 C atoms bond length a1 = a2 = a3 = 0.42 nm, the angle between the three keys beta 1 = beta 2 = beta 3 = 120 Angstrom , the CASTEP calculation module is used to establish a two-dimensional planar periodic structure and establish a 7x 7 super lattice model of graphene, (ii) doped with nickel, adsorption of nickel two-dimensional planar graphene defect structure, a structure optimizing the point-defect graphene by removing one C atom in the super-cell structure of the defect-free graphene, the doping nickel defect is a structure optimized by replacing one C atom in the super cell structure of defect-free graphene with nickel atom, adsorption nickel defect is a structure that is obtained by optimizing the structure after adsorbing an Ni atom on the super-cell structure of the defect-free graphene, (iii) the Al13 clusters and Cu13 clusters are the stable structures obtained by structural optimization of 13 aluminum atoms or 13 copper atoms, respectively, where the bond lengths between copper-copper and aluminum-aluminum are 0.25 nm and 0.27 nm, respectively and prediction method is based on the first principle of density functional theory.