Energetics and Interdiffusion at Cu/Ru(0001) Interface : Density Functional Calculations
- Energetics and Interdiffusion at Cu/Ru(0001) Interface : Density Functional Calculations
- 신진현; Astini Vita; Sari Windu; 최정혜; 이승철; 이준근
- Cu/Ru Interface; Density Functional Calculations; Adsorption Energy; Vacancy Formation Energy; Diffusion Barrier
- Issue Date
- Journal of nanoscience and nanotechnology
- VOL 11, NO 7, 6589-6593
- 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 fccadlayers
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. The formation
energies of mono-vacancy at the Cu/Ru(0001) interface were determined to be 1.31 eV for
Cu atom and 1.83 eV for Ru atom, respectively. The diffusion of Ru atom into the vacancy of Cu
across the Cu/Ru(0001) interface required energy increase of 0.98 eV, and the barrier energy was
substantially high, 1.80 eV. On the other hand, the diffusion of Cu atom into the vacancy of Ru
across the Ru/Cu(0001) interface was favored with the energy reduction of 0.35 eV. However, under
this most favorable situation, the barrier energy is 0.52 eV. The calculation results imply that, as far
as energetics is concerned, the diffusion of both Cu and Ru atoms via the vacancy-mediated diffusion
mechanism at the Cu/Ru(0001) interface seems rather restricted unless considerable thermal
activation is provided.
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