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

Jinhyun Shin1, Astini Vita, Sari Windu

  • 1School of Materials Science and Engineering, Yeungnam University, Gyeongsan 712-749, Korea.

Journal of Nanoscience and Nanotechnology
|November 30, 2011
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Density functional theory calculations reveal that copper adlayers on ruthenium (Ru) surfaces exhibit equal possibilities for hcp and fcc structures. Interdiffusion energetics suggest limited Cu or Ru atom movement at the interface without significant thermal energy.

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Area of Science:

  • Materials Science
  • Surface Science
  • Computational Chemistry

Background:

  • Understanding the interfacial behavior of dissimilar metals is crucial for designing advanced materials.
  • Copper (Cu) and Ruthenium (Ru) interfaces are relevant in catalysis and electronics.
  • Predicting diffusion mechanisms at interfaces informs material stability and performance.

Purpose of the Study:

  • To investigate the energetics of copper adatoms and adlayers on a Ru(0001) surface.
  • To determine the interdiffusion behavior of Cu and Ru at their interface.
  • To evaluate the feasibility of vacancy-mediated diffusion at the Cu/Ru(0001) interface.

Main Methods:

  • Density functional theory (DFT) calculations were employed.
  • Total energy calculations were performed for adatom and adlayer configurations.
  • Formation and barrier energies for vacancy-mediated diffusion were computed.

Main Results:

  • Copper adlayers on Ru(0001) can form equally probable pseudomorphic hcp and fcc structures.
  • Formation energies for mono-vacancies at the interface are 1.31 eV (Cu) and 1.83 eV (Ru).
  • Vacancy-mediated diffusion of Ru into Cu requires a high barrier (1.80 eV), while Cu into Ru is energetically favorable but still has a significant barrier (0.52 eV).

Conclusions:

  • Energetics suggest that vacancy-mediated diffusion of Cu and Ru at the Cu/Ru(0001) interface is restricted.
  • Considerable thermal activation is likely required to overcome diffusion barriers.
  • The findings provide insights into the stability and potential intermixing of Cu/Ru interfaces.