Formation and Performance of Diamond (111)/Cu Interface from First-Principles Calculation

The interface formation and properties of composite materials are very important for the preparation of composite materials, and the bonding state and charge transfer between atoms in the interface have a particularly significant effect on the interface formation. In this work, the first-principles calculation method was used to study the adsorption behavior and molecular dynamics of copper atoms on the (111) surface of H-terminated diamond, and the adsorption energy and adhesion work of Cu atoms were calculated. The results show that the adsorption of copper atoms is not sensitive to the diamond (111) surface, the adsorption work is very small at the four high symmetry positions, and the adhesion work is the largest at the T4 position and is 0.6106 J/m2. Furthermore, according to the electron localization function (ELF) analysis, there is no compound formation between Cu and H atoms; only a small amount of charge transfer exists, which belongs to physical adsorption. The diamond–copper interface formed by the growth of adsorption sites is a metastable structure without energy stability. This work provides an important theoretical reference for understanding the formation mechanism of copper-based diamond composites.