Ab initio simulation of diamond epitaxial growth on copper

Density functional theory calculations show that epitaxial diamond films can be grown on copper substrates due to small mismatches in the copper and diamond lattice parameters and to the absence of their chemical affinity. The mean cohesive energy for 〈1 0 0〉 films is larger than that for 〈1 1 1〉 films. However, the 〈1 1 1〉 films are more stable than the 〈1 0 0〉 ones in respect to separation from the copper substrate.