Details
| Original language | English |
|---|---|
| Article number | 194705 |
| Journal | Journal of Chemical Physics |
| Volume | 125 |
| Issue number | 19 |
| Publication status | Published - 16 Nov 2006 |
Abstract
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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Chemical Physics, Vol. 125, No. 19, 194705, 16.11.2006.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Thiol and thiolate bond formation of ferrocene-1,1-dithiol to a Ag(111) surface
AU - Meyer, Jan
AU - Bredow, Thomas
AU - Tegenkamp, Christoph
AU - Pfnür, Herbert
PY - 2006/11/16
Y1 - 2006/11/16
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=33845290271&partnerID=8YFLogxK
U2 - 10.1063/1.2387169
DO - 10.1063/1.2387169
M3 - Article
AN - SCOPUS:33845290271
VL - 125
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 19
M1 - 194705
ER -