Density functional study of diamond epitaxy on the (111) and (100) surfaces of copper

Ab initio calculations show that epitaxial diamond films can be grown on copper substrates with geometry parameters close to those of bulk diamond. The mean cohesive energy for C(100) films are larger than that for C(111) films; however the C(111) films are more stable than the C(100) ones with respect to separation from the copper substrate. The latter fact explains why the preferable observed orientation of diamond microcrystallites on copper is the <111> one.