Thiol and thiolate bond formation of ferrocene-1,1-dithiol to a Ag(111) surface | Zendy

Jörg Meyer | Zendy; Thomas Bredow | Zendy; Christoph Tegenkamp | Zendy; H. Pfnür | Zendy

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Thiol and thiolate bond formation of ferrocene-1,1-dithiol to a Ag(111) surface

Author(s) -

Jörg Meyer,

Thomas Bredow,

Christoph Tegenkamp,

H. Pfnür

Publication year - 2006

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.2387169

Subject(s) - dithiol , thiol , ferrocene , molecule , chemistry , adsorption , crystallography , electrochemistry , organic chemistry , electrode

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.

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