Molecular binding at gold transport interfaces. IV. Thiol chemisorption

Harold Basch; Mark A. Ratner

doi:10.1063/1.1650294

Molecular binding at gold transport interfaces. IV. Thiol chemisorption

Harold Basch, Mark A. Ratner

Northwestern University

Research output: Contribution to journal › Article › peer-review

27 Citations (Scopus)

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	https://doi.org/10.1063/1.1650294
Publication status	Published - Mar 22 2004

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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