Application of Density Functional Theory to Scanning Tunneling Microscopy

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SUSANA project (EU Training and Mobility Network): Scientific Mid-Term Meeting, June 2004, University of Warwick, Coventry, UK.

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Application of Density Functional Theory to Scanning Tunneling Microscopy

  1. 1. Application of DensityFunctional Theory to Scanning Tunneling Microscopy Noel O’Boyle Han Vos Dublin City UniversityNational Centre for Sensor Research
  2. 2. In situ Scanning Tunneling Microscopy ReferenceCounter Bias voltage STM tipOsmium (II/III) complex Gold Surface
  3. 3. + + N N N N II II Os Os N N N N Cl N Cl N N N[Os(bpy)2(P0P)Cl]+ [Os(bpy)2(P2P)Cl]+
  4. 4. DFT (B3LYP/LanL2DZ)[Os(bpy)2(P0P)Cl]+ [Os(bpy)2(P2P)Cl]+
  5. 5. Os P0P/P2P Cl bpy -3 -3 -4 -4 -5 -5 LUMO LUMO -6Energy (eV) -6 -7 -7 HOMO HOMO -8 -8 -9 -9 -10 0.0 0.2 0.4 0.6 0.8 1.0 0.0 0.2 0.4 0.6 0.8 1.0 [Os(bpy)2(P0P)Cl]+ P0P P2P [Os(bpy)2(P2P)Cl]+
  6. 6. Os P0P Cl bpy -3 -4 -7 -5 -8 LUMO -6 -9Energy (eV) LUMO -7 -10 HOMO HOMO -8 -11 -9 -12 -10 -13 0.0 0.2 0.4 0.6 0.8 1.0 0.0 0.2 0.4 0.6 0.8 1.0 Os II OsIII
  7. 7. Au Au Os Os -2 -2 -2 -3 -3 -3 -4 -4 -4 -5 -5 LUMO LUMO LUMO -5Energy (eV) HOMO -6 HOMO -6 -6 -7 -7 HOMO -7 -8 -8 -8 -9 -9 -9 -10 -10 -10 -11
  8. 8. Acknowledgements:SUSANA network Prof. Jens UlstrupProf. Han Vos Dr. Tim Albrecht

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