Abstract
The formation of alkene thiol/coinage metal molecular interfaces was discussed. The density functional theory calculations on a four atom gold cluster interacting with different (alkane, alkene, alkyne) thiolates were reported. The thiolate addition was found to be strongly exoergic, thiol radical to be roughly half as favorable, and thiol to be slightly favorable. The results show that S-H bond can remain when the thiol attaches to the gold cluster, formally resulting in increased coordination on the sulfur atom.
| Original language | English |
|---|---|
| Pages (from-to) | 5771-5780 |
| Number of pages | 10 |
| Journal | Journal of Chemical Physics |
| Volume | 120 |
| Issue number | 12 |
| DOIs | |
| Publication status | Published - Mar 22 2004 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Molecular binding at gold transport interfaces. IV. Thiol chemisorption. / Basch, Harold; Ratner, Mark A.
In: Journal of Chemical Physics, Vol. 120, No. 12, 22.03.2004, p. 5771-5780.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Molecular binding at gold transport interfaces. IV. Thiol chemisorption
AU - Basch, Harold
AU - Ratner, Mark A
PY - 2004/3/22
Y1 - 2004/3/22
N2 - The formation of alkene thiol/coinage metal molecular interfaces was discussed. The density functional theory calculations on a four atom gold cluster interacting with different (alkane, alkene, alkyne) thiolates were reported. The thiolate addition was found to be strongly exoergic, thiol radical to be roughly half as favorable, and thiol to be slightly favorable. The results show that S-H bond can remain when the thiol attaches to the gold cluster, formally resulting in increased coordination on the sulfur atom.
AB - The formation of alkene thiol/coinage metal molecular interfaces was discussed. The density functional theory calculations on a four atom gold cluster interacting with different (alkane, alkene, alkyne) thiolates were reported. The thiolate addition was found to be strongly exoergic, thiol radical to be roughly half as favorable, and thiol to be slightly favorable. The results show that S-H bond can remain when the thiol attaches to the gold cluster, formally resulting in increased coordination on the sulfur atom.
UR - http://www.scopus.com/inward/record.url?scp=4544255855&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=4544255855&partnerID=8YFLogxK
U2 - 10.1063/1.1650294
DO - 10.1063/1.1650294
M3 - Article
VL - 120
SP - 5771
EP - 5780
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 12
ER -