Hydrogen effect on adhesion and adhesive transfer at aluminum/diamond interfaces

Using a first principles methodology, we find that Al(111)/C(111)-1 × 1 is energetically favored over Al(111)/C(111)-2 × 1 even though reconstructed diamond is the stable surface structure. Overlapping Al and diamond p states at the unreconstructed interface result in strong adhesion, which leads to an adhesive transfer of two Al layers to the diamond during progressive tensile straining. Decohesion occurs as a jump-to-separate process once the interfacial strength is exceeded. Hydrogen passivation of the diamond leads to negligible adhesion and no transfer of Al.