Copper/Diamond Adhesion and Hydrogen Termination

The clean Cu/diamond(111) work of separation is found to be $1.30\mathrm{J}/{\mathrm{m}}^{2}$. Copper $d$ and diamond $p$ states play a significant role in forming relatively strong Cu/diamond interfacial bonds, while reconstruction of the free diamond(111) surface lowers the work of separation. The single dangling bond diamond termination is the stable interfacial configuration. Hydrogen termination of the diamond lowers the work of separation to $0.21\mathrm{J}/{\mathrm{m}}^{2}$, consistent with experimental measurements of hydrogen effects on Cu/diamond adhesive strengths. Hydrogen is stable in the Cu/diamond interface.