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Bulk (in)stability as a possible source of surface reconstruction.

Marc Figueras1, Anabel Jurado1, Ángel Morales-García1

  • 1Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1-11, 08028 Barcelona, Spain. francesc.illas@ub.edu.

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Transition metal carbide and nitride surfaces, specifically MoC, MoN, WC, and WN, undergo significant reconstruction. This surface reconstruction is driven by energy differences and is crucial for accurate chemical activity predictions.

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Area of Science:

  • Materials Science
  • Surface Science
  • Computational Chemistry

Background:

  • Transition metal carbides and nitrides exhibit diverse crystal structures.
  • The rocksalt structure is not always the most stable polymorph for these compounds.
  • Understanding surface energy stabilization is key to predicting material properties.

Purpose of the Study:

  • Investigate surface energy stabilization mechanisms for non-most stable polymorphs of transition metal carbides and nitrides.
  • Analyze the reconstruction behavior of specific surfaces: MoC(001), MoN(001), WC(001), and WN(001) in rocksalt structures.
  • Determine the driving forces behind observed surface reconstructions.

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • Geometry optimization of slab models for selected surfaces.
  • Analysis of energy differences between polymorphs and reconstruction driving forces.

Main Results:

  • All studied surfaces (MoC, MoN, WC, WN in rocksalt structure) exhibit significant reconstruction.
  • The energy difference between the rocksalt and most stable polymorphs drives the reconstruction.
  • Small supercells can artificially hinder reconstruction; (2×2) or larger are necessary.

Conclusions:

  • Surface reconstruction is a critical factor for rocksalt transition metal carbide and nitride surfaces.
  • Neglecting reconstruction leads to inaccurate predictions of surface chemical activity and reactivity.
  • Accurate modeling requires appropriate supercell sizes to capture surface phenomena.