Au adatom-linked CH3S-Au-SCH3 complexes on Au(111)

Journal Article · Thu Jan 01 04:00:00 EST 2009 · Chemical Physics Letters

DOI:https://doi.org/10.1016/j.cplett.2009.06.073· OSTI ID:967128

Jiang, Deen ^[1]

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1. ORNL

A novel chain structure made of gold adatoms and gold-thiolate complexes on Au(1 1 1) is predicted here by first principles density functional theory. In this structure, the CH{sub 3}S-Au-SCH{sub 3} complexes are parallel to each other and linked together by interactions between Au adatoms and Au atoms in the complexes as well as by bonding between the Au adatoms and the CH{sub 3}S- groups in the CH{sub 3}S-Au-SCH{sub 3} complexes. This new structure is compared with previously proposed gold-thiolate polymers on Au(1 1 1) and found to be energetically competitive with previous models at both low and high coverages.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 967128
• Journal Information: Chemical Physics Letters, Journal Name: Chemical Physics Letters Journal Issue: 1-3 Vol. 477; ISSN CHPLBC; ISSN 0009-2614
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CHEMICAL BONDS
DENSITY FUNCTIONAL METHOD
GOLD COMPLEXES
MOLECULAR STRUCTURE
ORGANIC SULFUR COMPOUNDS