Molecular binding at gold transport interfaces. IV. Thiol chemisorption

Harold Basch, Mark A Ratner

Research output: Contribution to journalArticle

26 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 languageEnglish
Pages (from-to)5771-5780
Number of pages10
JournalJournal of Chemical Physics
Volume120
Issue number12
DOIs
Publication statusPublished - Mar 22 2004

Fingerprint

Chemisorption
Sulfhydryl Compounds
thiols
Gold
chemisorption
gold
Alkenes
alkenes
Coinage
Atoms
Alkynes
alkynes
Sulfur
Density functional theory
atoms
sulfur
Metals
density functional theory
metals

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 journalArticle

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