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Ab initio description of non-adiabatic effects in dissociative adsorption at surfaces

Subject Area Theoretical Condensed Matter Physics
Term from 2005 to 2012
Project identifier Deutsche Forschungsgemeinschaft (DFG) - Project number 5452819
 
Final Report Year 2010

Final Report Abstract

No abstract available

Publications

  • Representing molecule-surface interactions with symmetry-adapted neural networks. J. Chem. Phys. 127. 014705 (2007)
    J. Behler, S. Lorenz, and K. Reuter
  • Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111). Phys. Rev. Lett. 101, 096104 (2008)
    C. Carbogno, J. Behler, A. Groß, and K. Reuter
  • Nonadiabatic effects in the dissociation of oxygen molecides at the Al(111) surface. Phys. Rev. B 77, 115421 (2008)
    J. Behler, K. Reuter, and M. Scheffler
  • Signatures of nonadiabatic O2 dissociation at Al(111) : First-principles fewest-switches study. Phys. Rev. B 81, 035410 (2010)
    C. Carbogno, J. Behler, K. Reuter and A. Groß
 
 

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