We investigated the geometric and electronic structures and stability of high-energy metal metastable intermolecular composites (Al, Mg, Ti, and Zr)/CuO(111) between metal layers and a CuO(111) substrate by density functional theory. Structural relaxation primarily occurs on the M–Osuf and M–Cu bonds. This indicates that ionic and metallic bonding play a major role in the interfaces. The interactions between metal adlayers and substrates are strong and the interface has an ionic/metallic character. The Zr/CuO(111) composite has the highest adsorption energy, while the Al/CuO (111) has the lowest deformation energy. The electron density differences of the four composites suggest that electron activity mainly occurs at the interface but not at the substrate. Comprehensively considering these factors, it is evident that the Al/CuO (111) composite is the most stable system.
