Methanethiolate adsorption site on Au(111): A combined STM/DFT study at the single-molecule level

Peter Maksymovych; Dan C. Sorescu; John T. Yates

doi:10.1021/jp0625964

Methanethiolate adsorption site on Au(111): A combined STM/DFT study at the single-molecule level

Peter Maksymovych, Dan C. Sorescu, John T. Yates

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

78 Scopus citations

Abstract

The chemisorptive bonding of methanethiolate (CH₃S) on the Au(111) surface has been investigated at a single-molecule level using low-temperature scanning tunneling microscopy (LT-STM) and density functional theory (DFT). The CH₃S species were produced by STM-tip-induced dissociation of methanethiol (CH₃SH) or dimethyl disulfide (CH ₃SSCH₃) at 5 K. The adsorption site of an isolated CH ₃S species was assigned by comparing the experimental and calculated STM images. We conclude that the S-headgroup of chemisorbed CH₃S adsorbs on the 2-fold coordinated bridge site between two Au atoms, consistent with theoretical predictions for CH₃S on the nondefective Au(111) surface. Our assignment is also supported by the freezing of the tip-induced rotational dynamics of a single CH₃SH molecule upon conversion to CH₃S via deprotonation.

Original language	English
Pages (from-to)	21161-21167
Number of pages	7
Journal	Journal of Physical Chemistry B
Volume	110
Issue number	42
DOIs	https://doi.org/10.1021/jp0625964
State	Published - Oct 26 2006
Externally published	Yes

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title = "Methanethiolate adsorption site on Au(111): A combined STM/DFT study at the single-molecule level",

abstract = "The chemisorptive bonding of methanethiolate (CH3S) on the Au(111) surface has been investigated at a single-molecule level using low-temperature scanning tunneling microscopy (LT-STM) and density functional theory (DFT). The CH3S species were produced by STM-tip-induced dissociation of methanethiol (CH3SH) or dimethyl disulfide (CH 3SSCH3) at 5 K. The adsorption site of an isolated CH 3S species was assigned by comparing the experimental and calculated STM images. We conclude that the S-headgroup of chemisorbed CH3S adsorbs on the 2-fold coordinated bridge site between two Au atoms, consistent with theoretical predictions for CH3S on the nondefective Au(111) surface. Our assignment is also supported by the freezing of the tip-induced rotational dynamics of a single CH3SH molecule upon conversion to CH3S via deprotonation.",

author = "Peter Maksymovych and Sorescu, {Dan C.} and Yates, {John T.}",

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doi = "10.1021/jp0625964",

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T2 - A combined STM/DFT study at the single-molecule level

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AU - Sorescu, Dan C.

AU - Yates, John T.

PY - 2006/10/26

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N2 - The chemisorptive bonding of methanethiolate (CH3S) on the Au(111) surface has been investigated at a single-molecule level using low-temperature scanning tunneling microscopy (LT-STM) and density functional theory (DFT). The CH3S species were produced by STM-tip-induced dissociation of methanethiol (CH3SH) or dimethyl disulfide (CH 3SSCH3) at 5 K. The adsorption site of an isolated CH 3S species was assigned by comparing the experimental and calculated STM images. We conclude that the S-headgroup of chemisorbed CH3S adsorbs on the 2-fold coordinated bridge site between two Au atoms, consistent with theoretical predictions for CH3S on the nondefective Au(111) surface. Our assignment is also supported by the freezing of the tip-induced rotational dynamics of a single CH3SH molecule upon conversion to CH3S via deprotonation.

AB - The chemisorptive bonding of methanethiolate (CH3S) on the Au(111) surface has been investigated at a single-molecule level using low-temperature scanning tunneling microscopy (LT-STM) and density functional theory (DFT). The CH3S species were produced by STM-tip-induced dissociation of methanethiol (CH3SH) or dimethyl disulfide (CH 3SSCH3) at 5 K. The adsorption site of an isolated CH 3S species was assigned by comparing the experimental and calculated STM images. We conclude that the S-headgroup of chemisorbed CH3S adsorbs on the 2-fold coordinated bridge site between two Au atoms, consistent with theoretical predictions for CH3S on the nondefective Au(111) surface. Our assignment is also supported by the freezing of the tip-induced rotational dynamics of a single CH3SH molecule upon conversion to CH3S via deprotonation.

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JO - Journal of Physical Chemistry B

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ER -

Methanethiolate adsorption site on Au(111): A combined STM/DFT study at the single-molecule level

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