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

• Applicant: Professor Dr. Karsten Reuter
• 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