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Amine-gold linked single-molecule circuits: experiment and theory.
Su Ying Quek1, Latha Venkataraman, Hyoung Joon Choi
1Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
Nano Letters
|September 29, 2007
Summary
This study quantitatively analyzes single-molecule benzenediamine-gold junction conductance using theory and experiment. Results reveal electron correlation effects explain the discrepancy between calculated and measured conductance values.
Area of Science:
- Molecular electronics
- Quantum transport
Background:
- Understanding single-molecule junction conductance is crucial for molecular electronics.
- Benzenediamine-gold junctions are model systems for studying charge transport.
Purpose of the Study:
- To quantitatively understand the conductance of single-molecule benzenediamine-gold junctions.
- To assess the accuracy of density functional theory (DFT) for predicting molecular conductance.
Main Methods:
- Analysis of 59,000 individual conductance traces.
- Density functional theory (DFT) calculations for 15 distinct junction geometries.
Main Results:
- Junction conductance distribution shows a peak at 0.0064 G0 with a +/-47% width.
- Distribution width primarily arises from inter-junction variations, not intra-junction dynamics.
- DFT calculations show a similar spread, with local structure having limited influence.
- Average calculated conductance is seven times larger than experimental values.
Conclusions:
- The amine-Au bonding motif is well-defined and flexible, leading to narrow experimental distributions.
- Discrepancy between DFT and experiment is quantitatively explained by electron correlation effects.
- This work provides a direct assessment of the DFT theoretical framework for molecular junctions.
