Formation of Epitaxial Layers of CuO on Al (100) Surface

In order to understand the local mechanisms that occur on the surface during the growth of the Al/CuO film, a theoretical calculation was performed based on the method of functional theory and first principles calculations. Dissociative CuO adsorption on Al is observed during the first deposition stage. We have focused our attention on such processes as: diffusion of Cu atoms on the Al (100) surface; Interactions between Cu and O on the film surface; penetration of Cu atoms into the surface layers and deeper into the substrate.As a result of our calculations, it is shown that CuO undergoes dissociative chemisorption on the Al (100) surface, which causes the Cu and O atoms to tend to separate from each other. Copper deposition promotes the introduction of Cu into the Al surface layers, especially during clustering, which lowers the penetration activation barrier.