Journal of Materials Science

, Volume 41, Issue 19, pp 6198–6206 | Cite as

The interface electronic structure of thiol terminated molecules on cobalt and gold surfaces

  • A. N. Caruso
  • L. G. Wang
  • S. S. Jaswal
  • E. Y. Tsymbal
  • P. A. DowbenEmail author
Interface Science


The bonding strength and interfacial electronic properties of biphenyldimethyldithiol (HS–CH2–C6H4–C6H4–CH2–SH) adsorbed on Au(111) and polycrystalline cobalt are identified from combined photoemission and inverse photoemission. In order to develop a better understanding of the thiol functional group to metal surface interaction, the stable orientation, bonding site, bonding strength and interfacial electronic properties of methylthiol (S–CH3) adsorbed on Au(111) and Co(0001) have been determined by ab initio density functional calculations. Both experiment and theory suggest that thiol bonding to cobalt surfaces is stronger compared to gold surfaces. The transfer of charge toward the adsorbed sulfur is greater for the thiols on cobalt than on gold.


Molecular Orbital High Occupied Molecular Orbital Photoemission Spectrum Binding Energy Shift Charge Density Difference 



This work was supported by the National Science Foundation through grant CHE-0415421 and the NSF “QSPINS” MRSEC (DMR-0213808), as well as the W.M Keck Foundation. Calculations were completed utilizing the Research Computing Facility of the University of Nebraska-Lincoln. The authors would like to thank R. Rajesh and J. Redepenning for providing the 1,1′-biphenyl-4,4′-dimethyldithiol (BPDMT) source molecule used in the experiments.


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Copyright information

© Springer Science+Business Media, LLC 2006

Authors and Affiliations

  • A. N. Caruso
    • 1
  • L. G. Wang
    • 1
  • S. S. Jaswal
    • 1
  • E. Y. Tsymbal
    • 1
  • P. A. Dowben
    • 1
    Email author
  1. 1.Department of Physics and Astronomy, Nebraska Center for Materials and Nanoscience, Behlen Laboratory of PhysicsUniversity of Nebraska-LincolnLincolnUSA

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