Energetics and interdiffusion at the Cu/Ru(0001) interface: density functional calculations.

Density functional theory calculations were performed on the energetics of an adatom and adlayer of Cu on a Ru(0001) slab and on the interdiffusion of Cu or Ru at the interface of Cu/Ru(0001) slab. The total energy calculations showed the equal possibilities of both pseudomorphic hcp- and fcc-adlayers of Cu on the Ru(0001) slab. The formation energies of mono-vacancy at the Cu/Ru(0001) interface and the barrier energies of the vacancy-mediated interdiffusion were calculated.