Energetics and Interdiffusion at Cu/Ru(0001) Interface : Density Functional Calculations

Title
Energetics and Interdiffusion at Cu/Ru(0001) Interface : Density Functional Calculations
Authors
신진현Astini VitaSari Windu최정혜이승철이준근
Keywords
Cu/Ru Interface; Density Functional Calculations; Adsorption Energy; Vacancy Formation Energy; Diffusion Barrier
Issue Date
2011-07
Publisher
Journal of nanoscience and nanotechnology
Citation
VOL 11, NO 7, 6589-6593
Abstract
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.
URI
http://pubs.kist.re.kr/handle/201004/40160
ISSN
1533-4880
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KIST Publication > Article
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