Thiol and thiolate bond formation of ferrocene-1,1-dithiol to a Ag(111) surface.
Using density functional calculations, we show that the adsorption of ferrocene dithiol on the Ag(111) surface is remarkably flexible, i.e., a large number of different configurations have binding energies that differ by less than 0.1 eV per molecule. The thiolate bond is slightly favored over the thiol bond (by less than 0.1 eV) but may not be formed due to considerable activation barriers. Electronically, we found that the thiolate bound molecule is conducting, whereas thiol bonds turn it into semiconducting.
Meyer
J
J
Institut für Festkörperphysik, Leibniz Universität Hannover, Appelstrasse 2, D-30167 Hannover, Germany.
Bredow
T
T
Tegenkamp
C
C
Pfnür
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