Molecular binding at gold transport interfaces. IV. Thiol chemisorption

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.