observations of mixed-valence di- and trinuclear organometallic complexes on a au(111) surface...
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Observations of Mixed-Valence Di- and Trinuclear Organometallic
Complexes on a Au(111) Surface
Rebecca C. QuardokusNatalie A. Wasio
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Bi- and Trinuclear Organometallic Molecules
Trans-[Cl(dppe)2Ru(C≡C)6Ru(dppe)2Cl]
“Ru2”
{Cp*(dppe)Fe(CC-)}2(1,3-C6H4)
“m-Fe2”
{Cp*(dppe)Fe(CC-)}2(1,4-C6H4)
“p-Fe2”
{Cp*(dppe)Fe(CC-)}2(1,3,5-C6H4)
“Fe3”
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Neutral Molecules
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Oxidation Reaction
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Mixed-Valence Molecules
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Mixed-Valence Molecules
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Quantum Cellular Automata
Show Movie
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Study Single Molecules on a Surface
• Use STM to study the properties of single molecules on the surface.
• Do single molecules on a surface possess the same electronic properties as solvated ensembles?
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Scanning Tunneling Microscopy
• How do we get information about the electron density on the surface?
A. M. Moore, P. S. Weiss, Annual Review of Analytical Chemistry, 1, 857-882, (2008).
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Previous WorkNeutral Ru2
250 Åx 180 ÅMixed-Valence Ru2
110 Åx 105 Å
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meta-Fe2
66 Åx 61 Å175 Åx 179 Å
Neutral
Mixed Valence
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C-DFT Calculations for MV meta-Fe2
66 Åx 61 Å
Experimental STM imageTheoretical STM images
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para-Fe2
137 Åx 122 Å
498 Åx 340 Å
Neutral
Mixed Valence
54 Åx 48 Å
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Mixture of meta-Fe2 and para-Fe2
Unoccupied orbitals Occupied orbitals
162 Åx 159 Å 162 Åx 159 Å
m-Fe2
p-Fe2
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Fe3
Proposed Work•Fe3+
•Fe32+
•Study occupied and unoccupied orbitals
Neutral Fe3, 187 Åx 91 Å
Neutral Fe3, 81 Åx 58 Å
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Moving Molecules
269 Åx 51 Å
269 Åx 55 Å
269 Åx 69 Å
Proposed WorkStudy influences of neighboring molecules
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Thank You
• Dr. S. Alex Kandel
• Dr. J. Dan Gezelter
• Dr. Prashant V. Kamat
• Dr. Marya Lieberman
• The Kandel Lab
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Mixed-Valence p-Fe2
488 Åx 177 Å
355 Å x 137 Å
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Mixed-Valence m-Fe2
230 Åx 170 Å
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Neutral m-Fe2
398 Åx 367 Å
335 Åx 323 Å
210 Åx 158 Å
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Previous Work on Fe2
• X-ray Crystallography
• Infrared Spectroscopy
• Mössbauer Spectroscopy
• Electron Spin Resonance
• UV-Vis Spectroscopy
• Density Functional Molecular Orbital Calculation