AVS 51st International Symposium
    Surface Science Tuesday Sessions
       Session SS2-TuM

Paper SS2-TuM8
Interface Electronic Structure of Thiol Terminated Molecules on Metals

Tuesday, November 16, 2004, 10:40 am, Room 210C

Session: Self Assembled Monolayers
Presenter: A.N. Caruso, University of Nebraska
Authors: A.N. Caruso, University of Nebraska
L.G. Wang, University of Nebraska
E.Y. Tsymbal, University of Nebraska
S.S. Jaswal, University of Nebraska
P.A. Dowben, University of Nebraska
Correspondent: Click to Email
Thiol terminated molecules may be useful to both molecular electronic and spintronic applications. The orientation and electronic properties of biphenyldimethyldithiol (S-CH@sub 2@-C@sub 6@H@sub 4@-C@sub 6@H@sub 4@-CH@sub 2@-S) adsorbed on Au(111) and polycrystalline cobalt are identified from combined polarization dependent photoemission and inverse photoemission. The stable orientation, bonding site and electronic properties of methylthiolate (S-CH@sub 3@) adsorbed on Au(111) and Co(0001) are found by density functional calculations. Both experiment and theory show a stronger bonding to cobalt over gold surfaces for both thiol terminated molecules. Calculated charge transfer with the substrates to and from the sulfur further confirms bonding and reasoning behind the experimentally found highest occupied to lowest unoccupied molecular orbital gap offset from the Fermi level. Calculations also show that the three-coordinated fcc and hcp hollow sites are most stable for methylthiolate adsorption.